2-methyl-1-[3-(2-phenylethyl)-1H-1,2,4-triazole-5-carbonyl]-2,3-dihydro-1H-indole

• ChemBase编号: 745937
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(=O)N1C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)c1[nH]nc(n1)CCc1ccccc1)cccc2
• InChI: InChI=1S/C20H20N4O/c1-14-13-16-9-5-6-10-17(16)24(14)20(25)19-21-18(22-23-19)12-11-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,21,22,23)
• InChIKey: LAEPFIQAHHVQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(2-phenylethyl)-1H-1,2,4-triazole-5-carbonyl]-2,3-dihydro-1H-indole
• IUPAC传统名: 2-methyl-1-[5-(2-phenylethyl)-2H-1,2,4-triazole-3-carbonyl]-2,3-dihydroindole
• 别名: 2-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]carbonyl}indoline

理论计算性质

JChem

• Acid pKa: 6.7476196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.089921
• LogD (pH = 7.4): 3.4250896
• Log P: 4.113118
• 摩尔折射率: 98.7218 cm^3
• 极化性: 36.791344 Å^3
• 极化表面积: 61.88 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: 3.37
• LOG S: -4.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4