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}phenol

• ChemBase编号: 528805
• 分子式: C17H21ClN4OS
• 平均质量: 364.89284
• 单一同位素质量: 364.11245999
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1c(O)cccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1ccccc1O)C
• InChI: InChI=1S/C17H21ClN4OS/c1-4-9-22-16(19-20-17(22)24-12-13(2)18)11-21(3)10-14-7-5-6-8-15(14)23/h4-8,23H,1-2,9-12H2,3H3
• InChIKey: OKDJXLXUWDIQFG-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}phenol
• 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}phenol
• 别名: 2-{[({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.74207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0743773
• LogD (pH = 7.4): 3.2012208
• Log P: 3.3055158
• 摩尔折射率: 104.0659 cm^3
• 极化性: 38.97335 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.88
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9