(2E)-3-(2-chlorophenyl)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide

• ChemBase编号: 582358
• 分子式: C22H22ClFN4O2S
• 平均质量: 460.9520832
• 单一同位素质量: 460.11360286
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)/C=C/c1c(Cl)cccc1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCCOc1ccc(cc1)F)C)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C22H22ClFN4O2S/c1-15(25-20(29)12-7-16-5-3-4-6-19(16)23)21-26-27-22(28(21)2)31-14-13-30-18-10-8-17(24)9-11-18/h3-12,15H,13-14H2,1-2H3,(H,25,29)/b12-7+
• InChIKey: LUKYRRNIGXZPEZ-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2-chlorophenyl)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
• IUPAC传统名: (2E)-3-(2-chlorophenyl)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
• 别名: (2E)-3-(2-chlorophenyl)-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acrylamide

理论计算性质

JChem

• Acid pKa: 13.063881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5075293
• LogD (pH = 7.4): 4.5075545
• Log P: 4.507556
• 摩尔折射率: 124.2888 cm^3
• 极化性: 46.457603 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: 3.81
• LOG S: -7.9
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9