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

• ChemBase编号: 341324
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(c2oc(cc2)C)cccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C20H22N4O2/c1-13-7-8-18(26-13)15-6-4-3-5-14(15)11-24-10-9-17-16(12-24)19(23-22-17)20(25)21-2/h3-8H,9-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: MNBMZUPWMQMOLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.81
• 极化表面积: 74.16 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.39903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15856357
• LogD (pH = 7.4): 1.6752858
• Log P: 1.9143624
• 摩尔折射率: 102.1619 cm^3
• 极化性: 39.06796 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4