N-[(4-fluorophenyl)methyl]-5-methyl-1-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 411495
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(C(=O)N(Cc2ncccc2)Cc2ccc(F)cc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c1-3-12-26-16(2)20(13-24-26)21(27)25(15-19-6-4-5-11-23-19)14-17-7-9-18(22)10-8-17/h4-11,13H,3,12,14-15H2,1-2H3
• InChIKey: IFCBMEXBRNTOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-5-methyl-1-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-5-methyl-1-propyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-5-methyl-1-propyl-N-(2-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): 3.2157342
• LogD (pH = 7.4): 3.2332098
• Log P: 3.2334375
• 摩尔折射率: 115.018 cm^3
• 极化性: 38.80781 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: 2.39
• LOG S: -2.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7