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

• ChemBase编号: 396758
• 分子式: C15H16N4
• 平均质量: 252.31434
• 单一同位素质量: 252.13749653
• SMILES: n1c(n[nH]c1Cc1cn(c2c1cccc2)C)C1CC1
• Canonical SMILES: Cn1cc(c2c1cccc2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H16N4/c1-19-9-11(12-4-2-3-5-13(12)19)8-14-16-15(18-17-14)10-6-7-10/h2-5,9-10H,6-8H2,1H3,(H,16,17,18)
• InChIKey: RFAUNGATVRRMRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.683479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2333279
• LogD (pH = 7.4): 3.231477
• Log P: 3.2336726
• 摩尔折射率: 76.0889 cm^3
• 极化性: 29.305958 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.41
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3