1-[(2-chloro-6-fluorophenyl)methyl]-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 640299
• 分子式: C16H20ClFN4S
• 平均质量: 354.8732032
• 单一同位素质量: 354.10812356
• SMILES: n1(c(ncn1)CSCCN1CCCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1CSCCN1CCCC1)Cl
• InChI: InChI=1S/C16H20ClFN4S/c17-14-4-3-5-15(18)13(14)10-22-16(19-12-20-22)11-23-9-8-21-6-1-2-7-21/h3-5,12H,1-2,6-11H2
• InChIKey: YHKTWDSDDRIMHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16326481
• LogD (pH = 7.4): 1.3778758
• Log P: 3.0872018
• 摩尔折射率: 106.4535 cm^3
• 极化性: 35.920982 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.43
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7