[1-methyl-5-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 625943
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c12c(n(nc1CO)C)CCN(C(=O)c1nnc(o1)CCC)C2
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCc2c(C1)c(CO)nn2C
• InChI: InChI=1S/C14H19N5O3/c1-3-4-12-15-16-13(22-12)14(21)19-6-5-11-9(7-19)10(8-20)17-18(11)2/h20H,3-8H2,1-2H3
• InChIKey: XWRDKCCFRYUEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-5-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [1-methyl-5-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: {1-methyl-5-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.974771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9039766
• LogD (pH = 7.4): -0.9039647
• Log P: -0.90396446
• 摩尔折射率: 92.1084 cm^3
• 极化性: 29.278566 Å^3
• 极化表面积: 97.28 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: 1
• Log P: -1.18
• LOG S: -1.73
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4