1-ethyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 502389
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1n(c2c(c1CNC(=O)C1CN(C(=O)CC1)CC)cccc2)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C18H24N4O2/c1-3-21-12-13(9-10-17(21)23)18(24)19-11-15-14-7-5-6-8-16(14)22(4-2)20-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,24)
• InChIKey: KNPBSVMVPVRIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(1-ethylindazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.272969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8503156
• LogD (pH = 7.4): 0.8503196
• Log P: 0.8503197
• 摩尔折射率: 103.3791 cm^3
• 极化性: 36.49922 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.56
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5