2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3,5-dimethyl-1H-indole

• ChemBase编号: 529800
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: c1(c2[nH]c3c(c2C)cc(cc3)C)nc(n[nH]1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H16N4/c1-8-3-6-12-11(7-8)9(2)13(16-12)15-17-14(18-19-15)10-4-5-10/h3,6-7,10,16H,4-5H2,1-2H3,(H,17,18,19)
• InChIKey: BGQXIOFYTRTLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3,5-dimethyl-1H-indole
• IUPAC传统名: 2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-3,5-dimethyl-1H-indole
• 别名: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3,5-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 7.910792
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.908868
• LogD (pH = 7.4): 3.7975368
• Log P: 3.9105494
• 摩尔折射率: 87.0911 cm^3
• 极化性: 30.00451 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.89
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2