4-{[({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol

• ChemBase编号: 856286
• 分子式: C19H25ClN4O3S
• 平均质量: 424.9448
• 单一同位素质量: 424.13358936
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1cc(c(c(c1)OC)O)OC)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cc(OC)c(c(c1)OC)O)C
• InChI: InChI=1S/C19H25ClN4O3S/c1-6-7-24-17(21-22-19(24)28-12-13(2)20)11-23(3)10-14-8-15(26-4)18(25)16(9-14)27-5/h6,8-9,25H,1-2,7,10-12H2,3-5H3
• InChIKey: ODALKSUUVBUJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{[({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol
• 别名: 4-{[({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.32236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4737558
• LogD (pH = 7.4): 2.9727144
• Log P: 2.990173
• 摩尔折射率: 116.9923 cm^3
• 极化性: 44.03653 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.94
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9