3-cyclobutyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 383435
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c([nH]nc1C1CCC1)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)c1[nH]nc(n1)C1CCC1)N1CCCC1
• InChI: InChI=1S/C18H24N4/c1-13(22-10-2-3-11-22)15-8-5-9-16(12-15)18-19-17(20-21-18)14-6-4-7-14/h5,8-9,12-14H,2-4,6-7,10-11H2,1H3,(H,19,20,21)
• InChIKey: JCKVSORLDKAFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclobutyl-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,2,4-triazole
• 别名: 3-cyclobutyl-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.207045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59662586
• LogD (pH = 7.4): 1.9860232
• Log P: 2.7396295
• 摩尔折射率: 101.1482 cm^3
• 极化性: 34.94458 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.88
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4