({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase编号: 426090
• 分子式: C20H27ClN4O3S
• 平均质量: 438.97138
• 单一同位素质量: 438.14923942
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1cc(c(c(c1)OC)OC)OC)C)CC=C
• Canonical SMILES: COc1cc(CN(Cc2nnc(n2CC=C)SCC(=C)Cl)C)cc(c1OC)OC
• InChI: InChI=1S/C20H27ClN4O3S/c1-7-8-25-18(22-23-20(25)29-13-14(2)21)12-24(3)11-15-9-16(26-4)19(28-6)17(10-15)27-5/h7,9-10H,1-2,8,11-13H2,3-6H3
• InChIKey: ZLOWHGREFLWBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)(methyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(3,4,5-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6269982
• LogD (pH = 7.4): 3.12404
• Log P: 3.1360672
• 摩尔折射率: 121.4746 cm^3
• 极化性: 45.943344 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.89
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9