N-cyclopropyl-5-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 693833
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(nn2c(c1)CN(Cc1cc3nnn(c3cc1)C)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)nnn2C)NC1CC1
• InChI: InChI=1S/C19H23N7O/c1-24-18-6-3-13(9-16(18)21-23-24)11-25-7-2-8-26-15(12-25)10-17(22-26)19(27)20-14-4-5-14/h3,6,9-10,14H,2,4-5,7-8,11-12H2,1H3,(H,20,27)
• InChIKey: FGQCBOOGLUBJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[(1-methyl-1,2,3-benzotriazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1699915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.057749294
• LogD (pH = 7.4): 1.1572334
• Log P: 1.2528553
• Molar Refractivity: 124.921 cm^3
• Polarizability: 39.489822 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.39
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4