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

• ChemBase编号: 846011
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(c2n[nH]c3c2cccc3)nc(nn1C)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H22N6/c1-22-9-7-12(8-10-22)11-15-18-17(23(2)21-15)16-13-5-3-4-6-14(13)19-20-16/h3-6,12H,7-11H2,1-2H3,(H,19,20)
• InChIKey: ZIVDZTOPNAAFMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.719672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56970894
• LogD (pH = 7.4): 1.1187412
• Log P: 2.533105
• 摩尔折射率: 113.806 cm^3
• 极化性: 36.24621 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.25
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3