(2H-1,3-benzodioxol-5-ylmethyl)({[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl})methylamine

• ChemBase编号: 415340
• 分子式: C26H25ClN4O2S
• 平均质量: 493.0203
• 单一同位素质量: 492.13867474
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1cc2c(OCO2)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccccc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H25ClN4O2S/c1-18-6-3-4-7-20(18)16-34-26-29-28-25(31(26)22-9-5-8-21(27)13-22)15-30(2)14-19-10-11-23-24(12-19)33-17-32-23/h3-13H,14-17H2,1-2H3
• InChIKey: OKQNZJYLJJTALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)({[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)({[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: (1,3-benzodioxol-5-ylmethyl)({4-(3-chlorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.440492
• LogD (pH = 7.4): 6.164362
• Log P: 6.1888566
• 摩尔折射率: 149.2118 cm^3
• 极化性: 53.772125 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.7
• LOG S: -6.16
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8