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

• ChemBase编号: 690559
• 分子式: C20H21ClN4O2S
• 平均质量: 416.92434
• 单一同位素质量: 416.10737461
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21ClN4O2S/c1-24(10-14-7-8-17-18(9-14)27-13-26-17)11-19-22-23-20(25(19)2)28-12-15-5-3-4-6-16(15)21/h3-9H,10-13H2,1-2H3
• InChIKey: LBGQIEPKBBGVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: (1,3-benzodioxol-5-ylmethyl)({5-[(2-chlorobenzyl)thio]-4-methyl-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): 3.39258
• LogD (pH = 7.4): 4.0002236
• Log P: 4.017477
• 摩尔折射率: 114.0737 cm^3
• 极化性: 43.51111 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.92
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 7