N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 389678
• 分子式: C20H25FN6OS
• 平均质量: 416.5155032
• 单一同位素质量: 416.17945867
• SMILES: n1(c(nnc1CNC(=O)c1n(nc(c1)C)C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cc(nn2C)C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C20H25FN6OS/c1-13(2)11-27-18(10-22-19(28)17-9-14(3)25-26(17)4)23-24-20(27)29-12-15-7-5-6-8-16(15)21/h5-9,13H,10-12H2,1-4H3,(H,22,28)
• InChIKey: DGKOJHJESNLSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.276939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.789204
• LogD (pH = 7.4): 2.789353
• Log P: 2.7893548
• 摩尔折射率: 126.2674 cm^3
• 极化性: 42.362762 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -6.66
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7