N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 570686
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CNCCC1)C
• Canonical SMILES: O=C(C1CCCNC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C12H20N4O/c1-9-6-11(16(2)15-9)8-14-12(17)10-4-3-5-13-7-10/h6,10,13H,3-5,7-8H2,1-2H3,(H,14,17)
• InChIKey: RIDLENQEOQQTSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5303078
• LogD (pH = 7.4): -2.51131
• Log P: -0.34342244
• 摩尔折射率: 77.6252 cm^3
• 极化性: 25.55847 Å^3
• 极化表面积: 58.95 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: -0.6
• LOG S: -1.72
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3