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

• ChemBase编号: 727612
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1oc(cc1)Sc1ccc(cc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C20H22N4O2S/c1-13-3-6-15(7-4-13)27-18-8-5-14(26-18)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: XLNCYXNVYITGMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0201125
• LogD (pH = 7.4): 2.8236127
• Log P: 2.8590376
• 摩尔折射率: 108.8546 cm^3
• 极化性: 40.765293 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5