2-{3-cyclopropyl-5-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}-4-methylpyridine

• ChemBase编号: 386854
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(nc(nc1CCn1cccc1)C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1CCn1cccc1)C1CC1
• InChI: InChI=1S/C17H19N5/c1-13-6-8-18-16(12-13)22-15(7-11-21-9-2-3-10-21)19-17(20-22)14-4-5-14/h2-3,6,8-10,12,14H,4-5,7,11H2,1H3
• InChIKey: AMKGMCXXFBQZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}-4-methylpyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-(pyrrol-1-yl)ethyl]-1,2,4-triazol-1-yl}-4-methylpyridine
• 别名: 2-{3-cyclopropyl-5-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}-4-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.78652
• LogD (pH = 7.4): 3.7868354
• Log P: 3.7868395
• 摩尔折射率: 87.1097 cm^3
• 极化性: 32.258835 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.44
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5