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

• ChemBase编号: 556599
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(C(=O)N(Cc2ncccc2)Cc2ccc(F)cc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O/c1-3-18-14(2)19(24-23-18)20(26)25(13-17-6-4-5-11-22-17)12-15-7-9-16(21)10-8-15/h4-11H,3,12-13H2,1-2H3,(H,23,24)
• InChIKey: FVCUXNPTVPOZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(4-fluorophenyl)methyl]-4-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[(4-fluorophenyl)methyl]-4-methyl-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-(4-fluorobenzyl)-4-methyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.664114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2784278
• LogD (pH = 7.4): 3.2959468
• Log P: 3.2961984
• 摩尔折射率: 99.5168 cm^3
• 极化性: 36.97339 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.85
• LOG S: -2.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6