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

• ChemBase编号: 452402
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1ccncc1)CCc1ccc(Cl)cc1
• Canonical SMILES: CCn1ccc(n1)C(=O)N(Cc1ccncc1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-2-25-14-10-19(23-25)20(26)24(15-17-7-11-22-12-8-17)13-9-16-3-5-18(21)6-4-16/h3-8,10-12,14H,2,9,13,15H2,1H3
• InChIKey: ZPKSKZONWAETMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4561346
• LogD (pH = 7.4): 3.5641167
• Log P: 3.5657363
• 摩尔折射率: 114.8379 cm^3
• 极化性: 39.25518 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7