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

• ChemBase编号: 622807
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)NC(c2n(ncc2)C)CC)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C17H22N4O2/c1-4-13(15-8-9-18-21(15)2)19-16(22)12-10-11-6-5-7-14(11)20-17(12)23-3/h8-10,13H,4-7H2,1-3H3,(H,19,22)
• InChIKey: HOEBYPPTGDZNFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.517854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1590648
• LogD (pH = 7.4): 2.1597009
• Log P: 2.1597092
• 摩尔折射率: 99.4466 cm^3
• 极化性: 33.129772 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.53
• LOG S: -3.65
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5