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

• ChemBase编号: 314896
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2ccc(Cl)cc2)cn(nc1)C(C)C
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)c1cnn(c1)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C21H23ClN4O/c1-16(2)26-15-19(13-24-26)21(27)25(14-18-4-3-10-23-12-18)11-9-17-5-7-20(22)8-6-17/h3-8,10,12-13,15-16H,9,11,14H2,1-2H3
• InChIKey: OKAIBOTUKHVPMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5241854
• LogD (pH = 7.4): 3.5954514
• Log P: 3.596461
• 摩尔折射率: 119.6287 cm^3
• 极化性: 41.09097 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: 2.78
• LOG S: -3.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7