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

• ChemBase编号: 337785
• 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)CCc2ccncc2)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1ccncc1
• InChI: InChI=1S/C19H20N4O/c1-22(19(24)8-5-16-9-12-20-13-10-16)15-17-3-6-18(7-4-17)23-14-2-11-21-23/h2-4,6-7,9-14H,5,8,15H2,1H3
• InChIKey: SYZFZMVOSHNCHE-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-4-yl)propanamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3-(pyridin-4-yl)propanamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-(4-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1719687
• LogD (pH = 7.4): 2.2868497
• Log P: 2.2885914
• 摩尔折射率: 94.3996 cm^3
• 极化性: 36.522736 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