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

• ChemBase编号: 642845
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)c(n(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1cnn(c1C)C)Cc1cccnc1
• InChI: InChI=1S/C20H21FN4O/c1-15-19(13-23-24(15)2)20(26)25(14-17-4-3-10-22-12-17)11-9-16-5-7-18(21)8-6-16/h3-8,10,12-13H,9,11,14H2,1-2H3
• InChIKey: XJLHVRKWSMNHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-1,5-dimethyl-N-(pyridin-3-ylmethyl)-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): 2.488986
• LogD (pH = 7.4): 2.5602865
• Log P: 2.5612965
• 摩尔折射率: 111.0226 cm^3
• 极化性: 36.97138 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: 1.82
• LOG S: -2.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6