[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine

• ChemBase编号: 422955
• 分子式: C21H23ClN4O3S
• 平均质量: 446.95032
• 单一同位素质量: 446.1179393
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1cc2c(c(c1)OC)OCO2)C)C
• Canonical SMILES: COc1cc(CN(Cc2nnc(n2C)SCc2ccccc2Cl)C)cc2c1OCO2
• InChI: InChI=1S/C21H23ClN4O3S/c1-25(10-14-8-17(27-3)20-18(9-14)28-13-29-20)11-19-23-24-21(26(19)2)30-12-15-6-4-5-7-16(15)22/h4-9H,10-13H2,1-3H3
• InChIKey: HUYJUFNDQWBSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl][(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]methylamine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)[(7-methoxy-1,3-benzodioxol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3732312
• LogD (pH = 7.4): 3.848647
• Log P: 3.8598058
• 摩尔折射率: 120.5369 cm^3
• 极化性: 46.045574 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 7