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

• ChemBase编号: 751013
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1oc(c2c(Cl)cccc2)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-21-19(25)18-14-11-24(9-8-16(14)22-23-18)10-12-6-7-17(26-12)13-4-2-3-5-15(13)20/h2-7H,8-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: UZBSJPKEBSHEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-chlorophenyl)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-chlorophenyl)furan-2-yl]methyl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[5-(2-chlorophenyl)-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: 9.397379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.790404
• LogD (pH = 7.4): 2.106267
• Log P: 2.238847
• 摩尔折射率: 101.6945 cm^3
• 极化性: 39.185352 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4