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

• ChemBase编号: 444543
• 分子式: C18H20ClN5S
• 平均质量: 373.9029
• 单一同位素质量: 373.11279435
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1ncccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1ccccn1
• InChI: InChI=1S/C18H20ClN5S/c1-23(11-15-8-5-6-10-20-15)12-17-21-22-18(24(17)2)25-13-14-7-3-4-9-16(14)19/h3-10H,11-13H2,1-2H3
• InChIKey: IIHGNZBIEFQHKQ-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1330886
• LogD (pH = 7.4): 3.2562215
• Log P: 3.258043
• 摩尔折射率: 105.6277 cm^3
• 极化性: 40.137268 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -4.13
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7