N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide

• ChemBase编号: 788620
• 分子式: C22H21F3N4O2S
• 平均质量: 462.4879496
• 单一同位素质量: 462.13373159
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1CNC(=O)C1CC1)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N4O2S/c1-31-18-7-3-6-17(11-18)29-19(12-26-20(30)15-8-9-15)27-28-21(29)32-13-14-4-2-5-16(10-14)22(23,24)25/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,26,30)
• InChIKey: NTOZNUHWSYCZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide
• IUPAC传统名: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide
• 别名: N-[(4-(3-methoxyphenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.992612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.226862
• LogD (pH = 7.4): 4.226875
• Log P: 4.226876
• 摩尔折射率: 128.1969 cm^3
• 极化性: 44.275528 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.97
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7