N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 857484
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(NC(=O)N2CC(c3n[nH]cc3)CCC2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCCC(C1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H24N6O/c1-4-13-11(2)15(21(3)20-13)18-16(23)22-9-5-6-12(10-22)14-7-8-17-19-14/h7-8,12H,4-6,9-10H2,1-3H3,(H,17,19)(H,18,23)
• InChIKey: FFSAAXOHLJJGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.708846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0479193
• LogD (pH = 7.4): 2.0483987
• Log P: 2.048405
• 摩尔折射率: 101.7285 cm^3
• 极化性: 33.342472 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.91
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 3