5-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 663691
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2oc(c3c(Cl)cccc3)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O/c1-12-20-18(22-21-12)16-7-4-10-23(16)11-13-8-9-17(24-13)14-5-2-3-6-15(14)19/h2-3,5-6,8-9,16H,4,7,10-11H2,1H3,(H,20,21,22)
• InChIKey: JBGXJKCDQMJWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-{[5-(2-chlorophenyl)furan-2-yl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-(1-{[5-(2-chlorophenyl)-2-furyl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.368018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4228957
• LogD (pH = 7.4): 3.547958
• Log P: 3.5007122
• 摩尔折射率: 95.5219 cm^3
• 极化性: 37.30209 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.01
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4