2-{[({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}-6-methoxyphenol

• ChemBase编号: 676746
• 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(Cc1c(c(OC)ccc1)O)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cccc(c1O)OC)C
• InChI: InChI=1S/C18H23ClN4O2S/c1-5-9-23-16(20-21-18(23)26-12-13(2)19)11-22(3)10-14-7-6-8-15(25-4)17(14)24/h5-8,24H,1-2,9-12H2,3-4H3
• InChIKey: SFDBSDRWHRWBIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.193868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0833468
• LogD (pH = 7.4): 3.085337
• Log P: 3.1478443
• 摩尔折射率: 110.5291 cm^3
• 极化性: 41.502224 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: -3.93
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9