1-[(2-chloro-6-fluorophenyl)methyl]-5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 643876
• 分子式: C15H17ClFN3S
• 平均质量: 325.8319832
• 单一同位素质量: 325.08157446
• SMILES: n1(c(nc(n1)C)CSCC1CC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1nc(n(n1)Cc1c(F)cccc1Cl)CSCC1CC1
• InChI: InChI=1S/C15H17ClFN3S/c1-10-18-15(9-21-8-11-5-6-11)20(19-10)7-12-13(16)3-2-4-14(12)17/h2-4,11H,5-9H2,1H3
• InChIKey: PCDQDJKCKUMFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-5-{[(cyclopropylmethyl)thio]methyl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0205684
• LogD (pH = 7.4): 4.020613
• Log P: 4.020614
• 摩尔折射率: 97.3058 cm^3
• 极化性: 32.481724 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.33
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6