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

• ChemBase编号: 597445
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(CC1CC=CCC1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)CC1CCC=CC1
• InChI: InChI=1S/C20H28N4OS/c1-23(15-17-9-5-3-6-10-17)16-19-21-22-20(24(19)2)26-14-13-25-18-11-7-4-8-12-18/h3-5,7-8,11-12,17H,6,9-10,13-16H2,1-2H3
• InChIKey: BDAAIUVLFPLOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (3-cyclohexen-1-ylmethyl)methyl({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5961072
• LogD (pH = 7.4): 3.2310333
• Log P: 3.5817564
• 摩尔折射率: 111.8446 cm^3
• 极化性: 42.183174 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9