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

• ChemBase编号: 418683
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C17H28N4O/c1-20-11-5-6-13(12-20)9-10-18-17(22)16-14-7-3-4-8-15(14)21(2)19-16/h13H,3-12H2,1-2H3,(H,18,22)
• InChIKey: LMQGMIQBJUXJEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.348989
• LogD (pH = 7.4): 0.008331799
• Log P: 2.0095959
• 摩尔折射率: 100.9483 cm^3
• 极化性: 33.751034 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4