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

• ChemBase编号: 792451
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(ncc(c1)CN(C(=O)CCc1ccncc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCc1ccncc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-22(19(24)8-7-16-9-11-20-12-10-16)14-17-13-21-23(15-17)18-5-3-2-4-6-18/h2-6,9-13,15H,7-8,14H2,1H3
• InChIKey: OVAYFIFDRZNUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 2.1719944
• LogD (pH = 7.4): 2.2868502
• Log P: 2.2885914
• 摩尔折射率: 94.3996 cm^3
• 极化性: 36.523304 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