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

• ChemBase编号: 485072
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: n1(c(nc(n1)CCc1ccccc1)C1CC1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1CC1)CCc1ccccc1
• InChI: InChI=1S/C19H20N4/c1-14-13-17(11-12-20-14)23-19(16-8-9-16)21-18(22-23)10-7-15-5-3-2-4-6-15/h2-6,11-13,16H,7-10H2,1H3
• InChIKey: AGESVOCUXWRYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC传统名: 4-[5-cyclopropyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]-2-methylpyridine
• 别名: 4-[5-cyclopropyl-3-(2-phenylethyl)-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): 2.4601507
• LogD (pH = 7.4): 3.2119865
• Log P: 3.9532497
• 摩尔折射率: 91.8156 cm^3
• 极化性: 35.244946 Å^3
• 极化表面积: 43.6 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: 2.97
• LOG S: -3.96
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5