N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-1-carboxamide

• ChemBase ID: 820500
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c12n(nc(c1)CNC(=O)N1CCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H31N5O/c25-19(22-9-4-5-10-22)20-14-16-13-18-15-23(11-6-12-24(18)21-16)17-7-2-1-3-8-17/h13,17H,1-12,14-15H2,(H,20,25)
• InChIKey: GUUVVECNNSRWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrrolidine-1-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.090922
• LogD (pH = 7.4): 0.68231285
• Log P: 1.4959
• Molar Refractivity: 110.6983 cm^3
• Polarizability: 38.20103 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -3.14
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 3