N-[(1-ethylpiperidin-3-yl)methyl]-1,5-dimethyl-1H-indazole-3-carboxamide

• ChemBase编号: 743485
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(nn(c2c1cc(cc2)C)C)C(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C18H26N4O/c1-4-22-9-5-6-14(12-22)11-19-18(23)17-15-10-13(2)7-8-16(15)21(3)20-17/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,19,23)
• InChIKey: SHUQGAJEQPYTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-1,5-dimethyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-1,5-dimethylindazole-3-carboxamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-1,5-dimethyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.82141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96965593
• LogD (pH = 7.4): 0.57316923
• Log P: 2.2793434
• 摩尔折射率: 104.8523 cm^3
• 极化性: 36.55121 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: 2.19
• LOG S: -3.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4