4-[5-(cyclopent-2-en-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase编号: 410666
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: n1(nc(nc1CC1C=CCC1)C1CC1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CC1C=CCC1)C1CC1
• InChI: InChI=1S/C17H20N4/c1-12-10-15(8-9-18-12)21-16(11-13-4-2-3-5-13)19-17(20-21)14-6-7-14/h2,4,8-10,13-14H,3,5-7,11H2,1H3
• InChIKey: MOIXCRLGOOJFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(cyclopent-2-en-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC传统名: 4-[5-(cyclopent-2-en-1-ylmethyl)-3-cyclopropyl-1,2,4-triazol-1-yl]-2-methylpyridine
• 别名: 4-[5-(cyclopent-2-en-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6825825
• LogD (pH = 7.4): 2.4348261
• Log P: 3.1756387
• 摩尔折射率: 84.7856 cm^3
• 极化性: 32.110527 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 3.4
• LOG S: -4.14
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4