(3S)-1-(1-methyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol

• ChemBase编号: 790938
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1Cc3c(n[nH]c3)CC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H22N6O2/c1-23-17-3-2-12(8-16(17)21-19(23)25-6-4-14(26)11-25)18(27)24-7-5-15-13(10-24)9-20-22-15/h2-3,8-9,14,26H,4-7,10-11H2,1H3,(H,20,22)/t14-/m0/s1
• InChIKey: VELBMFABELVUPB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(1-methyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-(1-methyl-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• 别名: (3S)-1-[1-methyl-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1H-benzimidazol-2-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.616017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77482396
• LogD (pH = 7.4): 0.9275559
• Log P: 0.9299352
• 摩尔折射率: 102.5296 cm^3
• 极化性: 38.83081 Å^3
• 极化表面积: 90.28 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: 2
• Log P: -0.73
• LOG S: -2.56
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 2