N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-3-yl)propanamide

• ChemBase编号: 320858
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCc2cnccc2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-22(19(24)10-7-16-4-2-11-20-14-16)15-17-5-8-18(9-6-17)23-13-3-12-21-23/h2-6,8-9,11-14H,7,10,15H2,1H3
• InChIKey: WWHFNGOTDUJVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1966226
• LogD (pH = 7.4): 2.2872686
• Log P: 2.2885914
• 摩尔折射率: 94.3996 cm^3
• 极化性: 36.522892 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