3-cyclopropyl-5-({[(2-methylphenyl)methyl]sulfanyl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 371802
• 分子式: C14H17N3S
• 平均质量: 259.36988
• 单一同位素质量: 259.11431856
• SMILES: n1c(n[nH]c1CSCc1c(C)cccc1)C1CC1
• Canonical SMILES: Cc1ccccc1CSCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H17N3S/c1-10-4-2-3-5-12(10)8-18-9-13-15-14(17-16-13)11-6-7-11/h2-5,11H,6-9H2,1H3,(H,15,16,17)
• InChIKey: YRCILTLDADRVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-({[(2-methylphenyl)methyl]sulfanyl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-({[(2-methylphenyl)methyl]sulfanyl}methyl)-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-{[(2-methylbenzyl)thio]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.178764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7344775
• LogD (pH = 7.4): 3.6705809
• Log P: 3.7354128
• 摩尔折射率: 77.567 cm^3
• 极化性: 29.074259 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.19
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5