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

• ChemBase编号: 611871
• 分子式: C21H20ClFN4OS
• 平均质量: 430.9261032
• 单一同位素质量: 430.10303818
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClFN4OS/c1-27-18(25-26-20(27)29-13-14-2-8-17(23)9-3-14)12-24-19(28)21(10-11-21)15-4-6-16(22)7-5-15/h2-9H,10-13H2,1H3,(H,24,28)
• InChIKey: LZEJJNJNGKWUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.22137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.285276
• LogD (pH = 7.4): 4.285299
• Log P: 4.285305
• 摩尔折射率: 115.2803 cm^3
• 极化性: 43.364426 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -7.23
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7