3-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 468215
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c2n[nH]c3c2CCCC3)n(nc(n1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H24N6/c1-11-17-16(15-13-5-3-4-6-14(13)18-19-15)22(20-11)12-7-9-21(2)10-8-12/h12H,3-10H2,1-2H3,(H,18,19)
• InChIKey: RJLGTYJHSKWSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.059786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1649694
• LogD (pH = 7.4): 0.51387817
• Log P: 2.064261
• 摩尔折射率: 110.1417 cm^3
• 极化性: 33.352867 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.1
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2