N-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 741264
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H29N5O/c25-19(13-3-1-4-13)21-8-14-7-15-11-23(5-2-6-24(15)22-14)12-18-16-9-20-10-17(16)18/h7,13,16-18,20H,1-6,8-12H2,(H,21,25)/t16-,17+,18+
• InChIKey: JXDUBCNFDACAJN-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-({5-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.0235686
• LogD (pH = 7.4): -4.1333013
• Log P: -0.11716826
• Molar Refractivity: 108.5866 cm^3
• Polarizability: 37.86278 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -2.46
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5