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

• ChemBase编号: 409068
• 分子式: C18H21ClN4S2
• 平均质量: 392.96914
• 单一同位素质量: 392.08961637
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1sc(cc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1ccc(s1)C
• InChI: InChI=1S/C18H21ClN4S2/c1-13-8-9-15(25-13)10-22(2)11-17-20-21-18(23(17)3)24-12-14-6-4-5-7-16(14)19/h4-9H,10-12H2,1-3H3
• InChIKey: HJVMDDPBGXUTQF-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](methyl)[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)[(5-methylthiophen-2-yl)methyl]amine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)methyl[(5-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9501405
• LogD (pH = 7.4): 4.905924
• Log P: 4.952986
• 摩尔折射率: 110.253 cm^3
• 极化性: 41.454826 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -5.42
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7