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

• ChemBase编号: 685427
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C17H26N6O/c1-3-16-18-7-11-22(16)9-4-6-19-17(24)15-12-14-13-21(2)8-5-10-23(14)20-15/h7,11-12H,3-6,8-10,13H2,1-2H3,(H,19,24)
• InChIKey: VJNBVXXPFPCJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-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: 14.064679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1227415
• LogD (pH = 7.4): 0.051850166
• Log P: 0.40159246
• 摩尔折射率: 105.7546 cm^3
• 极化性: 35.449818 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.96
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6