3-{[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2-methyl-1H-indole

• ChemBase编号: 520606
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1(c(nc(n1)C1CC1)Cc1c([nH]c2c1cccc2)C)c1ncccc1C
• Canonical SMILES: Cc1[nH]c2c(c1Cc1nc(nn1c1ncccc1C)C1CC1)cccc2
• InChI: InChI=1S/C21H21N5/c1-13-6-5-11-22-21(13)26-19(24-20(25-26)15-9-10-15)12-17-14(2)23-18-8-4-3-7-16(17)18/h3-8,11,15,23H,9-10,12H2,1-2H3
• InChIKey: CJZFNUBQFTVLIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.38724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.734016
• LogD (pH = 7.4): 4.734186
• Log P: 4.7341886
• 摩尔折射率: 104.214 cm^3
• 极化性: 39.781837 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.79
• LOG S: -4.95
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4