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

• ChemBase编号: 835079
• 分子式: C20H26ClN5O2S
• 平均质量: 435.97074
• 单一同位素质量: 435.14957378
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1c(Cl)cccc1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(/C=C/c1ccccc1Cl)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C20H26ClN5O2S/c1-25-18(23-24-20(25)29-15-12-26-10-13-28-14-11-26)8-9-22-19(27)7-6-16-4-2-3-5-17(16)21/h2-7H,8-15H2,1H3,(H,22,27)/b7-6+
• InChIKey: BHPZKLYGYQYECE-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.664384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4402956
• LogD (pH = 7.4): 2.1646676
• Log P: 2.1891968
• 摩尔折射率: 120.8193 cm^3
• 极化性: 45.36824 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9