1-methyl-3-phenyl-N-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 631404
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1C)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C20H22N4O/c1-3-12-24(15-16-8-7-11-21-14-16)20(25)19-13-18(22-23(19)2)17-9-5-4-6-10-17/h4-11,13-14H,3,12,15H2,1-2H3
• InChIKey: WBSVKRQGLCMNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-N-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-phenyl-N-propyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-3-phenyl-N-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9660294
• LogD (pH = 7.4): 3.0372965
• Log P: 3.0383062
• 摩尔折射率: 110.2032 cm^3
• 极化性: 38.76711 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: 3.08
• LOG S: -2.97
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6