2-{5-[1-(methoxymethyl)cyclobutyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 523162
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(nc(n1)C1(CC1)c1ccccc1)C1(COC)CCC1)c1nc(ccc1)C
• Canonical SMILES: COCC1(CCC1)c1nc(nn1c1cccc(n1)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-8-6-11-19(24-17)27-21(22(16-28-2)12-7-13-22)25-20(26-27)23(14-15-23)18-9-4-3-5-10-18/h3-6,8-11H,7,12-16H2,1-2H3
• InChIKey: LKKCGNNXAFRZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(methoxymethyl)cyclobutyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{5-[1-(methoxymethyl)cyclobutyl]-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-[5-[1-(methoxymethyl)cyclobutyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1377206
• LogD (pH = 7.4): 5.1379185
• Log P: 5.137921
• 摩尔折射率: 120.9237 cm^3
• 极化性: 41.95965 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.8
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6