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

• ChemBase编号: 823947
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(C(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1cccnc1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C22H25FN4O/c1-3-12-27-16-21(17(2)25-27)22(28)26(15-19-5-4-11-24-14-19)13-10-18-6-8-20(23)9-7-18/h4-9,11,14,16H,3,10,12-13,15H2,1-2H3
• InChIKey: WFPUCAXOEUXLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-3-methyl-1-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-3-methyl-1-propyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-3-methyl-1-propyl-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): 3.3000386
• LogD (pH = 7.4): 3.3714247
• Log P: 3.3724358
• 摩尔折射率: 119.737 cm^3
• 极化性: 40.645973 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8