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编号: 693833
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 14.1699915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.057749294
• LogD (pH = 7.4): 1.1572334
• Log P: 1.2528553
• 摩尔折射率: 124.921 cm^3
• 极化性: 39.489822 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.39
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4