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

• ChemBase编号: 857261
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: n1(c(cc2c1cccc2)C)CCc1nc(n[nH]1)C1CC1
• Canonical SMILES: Cc1cc2c(n1CCc1[nH]nc(n1)C1CC1)cccc2
• InChI: InChI=1S/C16H18N4/c1-11-10-13-4-2-3-5-14(13)20(11)9-8-15-17-16(19-18-15)12-6-7-12/h2-5,10,12H,6-9H2,1H3,(H,17,18,19)
• InChIKey: RYCXCYIUCMZWIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198339
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.458545
• LogD (pH = 7.4): 3.4584064
• Log P: 3.4590843
• 摩尔折射率: 80.715 cm^3
• 极化性: 31.071968 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.23
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4