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

• ChemBase编号: 661464
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)c1nnn(c1)[C@@H]1CC[C@H](N)CC1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C17H25N7O3/c18-11-1-3-12(4-2-11)24-10-15(19-21-24)17(27)22-6-5-13-14(9-22)20-23(7-8-25)16(13)26/h10-12,20,25H,1-9,18H2/t11-,12+
• InChIKey: ITRSNECUOCBTTO-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.523908
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.6956577
• LogD (pH = 7.4): -4.4089055
• Log P: -1.667755
• 摩尔折射率: 120.717 cm^3
• 极化性: 36.98723 Å^3
• 极化表面积: 129.61 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: 3
• Log P: -2.45
• LOG S: -1.16
• 极化表面积: 135.06 Å^2
• 可自由旋转的化学键: 4