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-methoxyphenol

• ChemBase编号: 743169
• 分子式: C18H23ClN4O2S
• 平均质量: 394.91882
• 单一同位素质量: 394.12302468
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1cc(c(cc1)O)OC)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C18H23ClN4O2S/c1-5-8-23-17(20-21-18(23)26-12-13(2)19)11-22(3)10-14-6-7-15(24)16(9-14)25-4/h5-7,9,24H,1-2,8,10-12H2,3-4H3
• InChIKey: TUNRJVQFTJOXHR-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-methoxyphenol
• 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-methoxyphenol
• 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-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.928942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4878864
• LogD (pH = 7.4): 3.1274495
• Log P: 3.1478443
• 摩尔折射率: 110.5291 cm^3
• 极化性: 41.50199 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.03
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9