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

• ChemBase编号: 575976
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H22N4O2/c1-10(7-13-8-11(2)20-21-13)18-16(22)14-9-12-5-4-6-15(12)19-17(14)23-3/h8-10H,4-7H2,1-3H3,(H,18,22)(H,20,21)
• InChIKey: QJXHKTQPDXHBKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7029709
• LogD (pH = 7.4): 1.7048168
• Log P: 1.7048407
• 摩尔折射率: 89.1635 cm^3
• 极化性: 33.13208 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: 2.54
• LOG S: -3.66
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5