1-cyclohexyl-3-cyclopropyl-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 541220
• 分子式: C18H30N4S
• 平均质量: 334.5226
• 单一同位素质量: 334.21911798
• SMILES: n1n(c(nc1C1CC1)CSCCN1CCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1CSCCN1CCCC1)C1CC1
• InChI: InChI=1S/C18H30N4S/c1-2-6-16(7-3-1)22-17(19-18(20-22)15-8-9-15)14-23-13-12-21-10-4-5-11-21/h15-16H,1-14H2
• InChIKey: IFDBINXXBGGSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-cyclopropyl-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-cyclopropyl-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-triazole
• 别名: 1-cyclohexyl-3-cyclopropyl-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): 0.1472337
• LogD (pH = 7.4): 1.7583809
• Log P: 3.4718547
• 摩尔折射率: 109.8575 cm^3
• 极化性: 37.96091 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: 3.36
• LOG S: -3.5
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7