N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-ethylpiperidine-4-carboxamide

• ChemBase编号: 578207
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C14H24N4O/c1-4-18-7-5-12(6-8-18)14(19)15-10-13-9-11(2)16-17(13)3/h9,12H,4-8,10H2,1-3H3,(H,15,19)
• InChIKey: GJVSPPLERVUJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.562864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0442276
• LogD (pH = 7.4): -1.5464174
• Log P: 0.24052599
• 摩尔折射率: 87.8225 cm^3
• 极化性: 29.23645 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: 0.28
• LOG S: -2.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4