5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 665916
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1Cc3c(n[nH]c3)CC1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H23N5O3/c26-15-4-2-14(3-5-15)25-18-6-1-12(9-17(18)22-20(25)28)19(27)24-8-7-16-13(11-24)10-21-23-16/h1,6,9-10,14-15,26H,2-5,7-8,11H2,(H,21,23)(H,22,28)/t14-,15-
• InChIKey: AYTVGFZPMZZYRS-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• 别名: 1-(trans-4-hydroxycyclohexyl)-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.686056
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9992678
• LogD (pH = 7.4): 0.9993194
• Log P: 0.99932224
• 摩尔折射率: 105.698 cm^3
• 极化性: 38.77646 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.58
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 2