N,5-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 477089
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C17H20N6OS/c1-22-6-5-13-12(10-22)16(21-19-13)17(24)23(2)9-11-8-14(20-18-11)15-4-3-7-25-15/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: BJWLLMSDTKFZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N,5-dimethyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.894202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18251747
• LogD (pH = 7.4): 1.2252208
• Log P: 1.3927394
• 摩尔折射率: 99.917 cm^3
• 极化性: 37.763855 Å^3
• 极化表面积: 80.91 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: -0.2
• LOG S: -2.94
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4