3-cyclopropyl-1-phenyl-5-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 758715
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: n1n(c(nc1C1CC1)CCn1cccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nc(nc1CCn1cccc1)C1CC1
• InChI: InChI=1S/C17H18N4/c1-2-6-15(7-3-1)21-16(10-13-20-11-4-5-12-20)18-17(19-21)14-8-9-14/h1-7,11-12,14H,8-10,13H2
• InChIKey: UZSKQJBSNVJKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-phenyl-5-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-phenyl-5-[2-(pyrrol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-phenyl-5-[2-(1H-pyrrol-1-yl)ethyl]-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): 3.8942688
• LogD (pH = 7.4): 3.8944228
• Log P: 3.8944247
• 摩尔折射率: 83.9119 cm^3
• 极化性: 32.079063 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.09
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5