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

• ChemBase编号: 315164
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nc(c1)CNC(=O)c1ncc[nH]1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ncc[nH]1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H26N6O/c25-18(17-19-7-8-20-17)21-12-14-11-16-13-23(9-4-10-24(16)22-14)15-5-2-1-3-6-15/h7-8,11,15H,1-6,9-10,12-13H2,(H,19,20)(H,21,25)
• InChIKey: BFHILUKWICNJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-imidazole-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.866449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4996836
• LogD (pH = 7.4): 0.274466
• Log P: 0.97901183
• 摩尔折射率: 107.7897 cm^3
• 极化性: 36.640396 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.65
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4