N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 321794
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C20H20N4O2/c1-26-19-8-3-2-6-15(19)17-10-18(24-23-17)20(25)22-12-13-9-14-5-4-7-16(14)21-11-13/h2-3,6,8-11H,4-5,7,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: ZTGHIGZMEWLMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-(2-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.179688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1539564
• LogD (pH = 7.4): 2.5205426
• Log P: 2.535554
• 摩尔折射率: 99.7385 cm^3
• 极化性: 38.6217 Å^3
• 极化表面积: 79.9 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: 3.15
• LOG S: -3.13
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5