(1S,3R)-3-amino-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentane-1-carboxamide

• ChemBase ID: 438279
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c12n(nc(c1)CNC(=O)[C@@H]1C[C@H](N)CC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H29N5O/c1-2-6-21-7-3-8-22-16(12-21)10-15(20-22)11-19-17(23)13-4-5-14(18)9-13/h10,13-14H,2-9,11-12,18H2,1H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: JYJCTZXPASEILW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.724937
• LogD (pH = 7.4): -3.5830922
• Log P: 0.23168907
• Molar Refractivity: 102.8738 cm^3
• Polarizability: 35.635254 Å^3
• Polar Surface Area: 76.18 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: -0.48
• LOG S: -2.43
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5