5-{[5-(2-cyanophenyl)furan-2-yl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 519026
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1oc(cc1)c1c(C#N)cccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C20H19N5O2/c1-22-20(26)19-16-12-25(9-8-17(16)23-24-19)11-14-6-7-18(27-14)15-5-3-2-4-13(15)10-21/h2-7H,8-9,11-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WOOKMVNIRHBEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-cyanophenyl)furan-2-yl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[5-(2-cyanophenyl)furan-2-yl]methyl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[5-(2-cyanophenyl)-2-furyl]methyl}-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.397345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.052131493
• LogD (pH = 7.4): 1.3608855
• Log P: 1.4908984
• 摩尔折射率: 102.6113 cm^3
• 极化性: 39.138725 Å^3
• 极化表面积: 97.95 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.44
• 极化表面积: 97.95 Å^2
• 可自由旋转的化学键: 4