(1-ethyl-5-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 583606
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@H](N)CC1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)CC
• InChI: InChI=1S/C18H27N7O2/c1-2-24-17-7-8-23(9-14(17)16(11-26)21-24)18(27)15-10-25(22-20-15)13-5-3-12(19)4-6-13/h10,12-13,26H,2-9,11,19H2,1H3/t12-,13+
• InChIKey: IONCCCXZZBZFTP-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-5-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-ethyl-5-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (5-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.973605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4637194
• LogD (pH = 7.4): -3.1769552
• Log P: -0.4358056
• 摩尔折射率: 124.0152 cm^3
• 极化性: 38.18288 Å^3
• 极化表面积: 115.09 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: 6
• 质子供体: 2
• Log P: -2.41
• LOG S: -1.18
• 极化表面积: 115.09 Å^2
• 可自由旋转的化学键: 4