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

• ChemBase编号: 402502
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c(c2c[nH]c3c2cccc3)nn(c1C1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1c1nc(nn1C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H21N5/c1-21-10-6-5-9-15(21)17-19-16(20-22(17)2)13-11-18-14-8-4-3-7-12(13)14/h3-4,7-8,11,15,18H,5-6,9-10H2,1-2H3
• InChIKey: OZCSBIBAOOXIDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.239073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1555288
• LogD (pH = 7.4): 2.8229408
• Log P: 3.2160857
• 摩尔折射率: 110.3901 cm^3
• 极化性: 35.398785 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.42
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2