2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 366582
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c(nc2c(c1)CCC2)c1cc(c2n(ncc2)C)ccc1)C(=O)N
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C19H18N4O/c1-23-17(8-9-21-23)13-5-2-6-14(10-13)18-15(19(20)24)11-12-4-3-7-16(12)22-18/h2,5-6,8-11H,3-4,7H2,1H3,(H2,20,24)
• InChIKey: RHVVJTJARNQSMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(2-methylpyrazol-3-yl)phenyl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.48276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4957075
• LogD (pH = 7.4): 2.5157163
• Log P: 2.5159774
• 摩尔折射率: 104.1182 cm^3
• 极化性: 37.410324 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.88
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3