[(2Z)-2-chloro-3-phenylprop-2-en-1-yl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 765326
• 分子式: C22H25ClN4OS
• 平均质量: 428.9781
• 单一同位素质量: 428.14376012
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(C/C(=C/c1ccccc1)/Cl)C)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN(Cc1nnc(n1C)SCCOc1ccccc1)C
• InChI: InChI=1S/C22H25ClN4OS/c1-26(16-19(23)15-18-9-5-3-6-10-18)17-21-24-25-22(27(21)2)29-14-13-28-20-11-7-4-8-12-20/h3-12,15H,13-14,16-17H2,1-2H3/b19-15-
• InChIKey: LQELOWRWHBRHQP-CYVLTUHYSA-N

名称和登记号

名称

• IUPAC标准名: [(2Z)-2-chloro-3-phenylprop-2-en-1-yl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(2Z)-2-chloro-3-phenylprop-2-en-1-yl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2Z)-2-chloro-N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-2-propen-1-amine

理论计算性质

Provided by Chembridge

• Log P: 3.84
• LOG S: -5.33
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 124.6304 cm^3
• 极化性: 47.03501 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.314292
• LogD (pH = 7.4): 4.399347
• Log P: 4.4005466