4-{[5-(2,5-dimethylfuran-3-carbonyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine

• ChemBase编号: 637710
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C(=O)c1c(oc(c1)C)C)C2)C(=O)N1CCCC1
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C24H27N5O3/c1-16-13-19(17(2)32-16)23(30)28-12-7-21-20(15-28)22(24(31)27-10-3-4-11-27)26-29(21)14-18-5-8-25-9-6-18/h5-6,8-9,13H,3-4,7,10-12,14-15H2,1-2H3
• InChIKey: WCMVQRNZCFBYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,5-dimethylfuran-3-carbonyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[5-(2,5-dimethylfuran-3-carbonyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• 别名: 5-(2,5-dimethyl-3-furoyl)-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1179172
• LogD (pH = 7.4): 1.2877517
• Log P: 1.2905687
• 摩尔折射率: 133.0526 cm^3
• 极化性: 44.727993 Å^3
• 极化表面积: 84.47 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: 0
• Log P: 1.02
• LOG S: -4.84
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4