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

• ChemBase编号: 515421
• 分子式: C21H25ClN4S
• 平均质量: 400.968
• 单一同位素质量: 400.1488455
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1ccc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1nnc(n1C)SCc1ccccc1Cl)C
• InChI: InChI=1S/C21H25ClN4S/c1-4-16-9-11-17(12-10-16)13-25(2)14-20-23-24-21(26(20)3)27-15-18-7-5-6-8-19(18)22/h5-12H,4,13-15H2,1-3H3
• InChIKey: DBJHHIAWMQHMHF-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][(4-ethylphenyl)methyl]methylamine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl][(4-ethylphenyl)methyl]methylamine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(4-ethylbenzyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3753786
• LogD (pH = 7.4): 5.3080654
• Log P: 5.3522334
• 摩尔折射率: 117.949 cm^3
• 极化性: 44.644047 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.64
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7