N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-yl)propanamide

• ChemBase编号: 421030
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCc2ncccc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CCc1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-22(19(24)10-9-17-7-2-3-11-20-17)15-16-6-4-8-18(14-16)23-13-5-12-21-23/h2-8,11-14H,9-10,15H2,1H3
• InChIKey: DBGITSPKEDWTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-3-(pyridin-2-yl)propanamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1162908
• LogD (pH = 7.4): 2.1618915
• Log P: 2.1625075
• 摩尔折射率: 93.9758 cm^3
• 极化性: 36.523655 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6