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

• ChemBase编号: 636324
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1ncccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccn(n1)CC)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-3-25-15-12-20(23-25)21(26)24(16-18-6-4-5-13-22-18)14-11-17-7-9-19(27-2)10-8-17/h4-10,12-13,15H,3,11,14,16H2,1-2H3
• InChIKey: KERHTDDODNCUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.867818
• LogD (pH = 7.4): 2.8852649
• Log P: 2.8854923
• 摩尔折射率: 115.9741 cm^3
• 极化性: 39.908714 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.53
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8