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

• ChemBase编号: 684339
• 分子式: C22H24N4OS2
• 平均质量: 424.58216
• 单一同位素质量: 424.13915341
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1sc2c(c1)cccc2)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C22H24N4OS2/c1-25(15-19-14-17-8-6-7-11-20(17)29-19)16-21-23-24-22(26(21)2)28-13-12-27-18-9-4-3-5-10-18/h3-11,14H,12-13,15-16H2,1-2H3
• InChIKey: ALVQRKJPQHPWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (1-benzothien-2-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): 3.4095335
• LogD (pH = 7.4): 4.495233
• Log P: 4.562332
• 摩尔折射率: 122.7198 cm^3
• 极化性: 47.868675 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: 3.32
• LOG S: -5.52
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9