N-[2-(4-methoxyphenyl)ethyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 611281
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2ccc(cc2)OC)c(n(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnn(c1C)C)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-16-20(14-23-24(16)2)21(26)25(15-18-5-4-11-22-13-18)12-10-17-6-8-19(27-3)9-7-17/h4-9,11,13-14H,10,12,15H2,1-3H3
• InChIKey: VJWMJNQVSGGRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.188613
• LogD (pH = 7.4): 2.2599132
• Log P: 2.2609234
• 摩尔折射率: 117.2694 cm^3
• 极化性: 39.8256 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.0
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7