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

• ChemBase编号: 836036
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O/c1-4-22-11-9-16(10-12-22)19(24)20-17-5-7-18(8-6-17)23-15(3)13-14(2)21-23/h5-8,13,16H,4,9-12H2,1-3H3,(H,20,24)
• InChIKey: HFUHOBVDKZTSMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81997824
• LogD (pH = 7.4): 0.66953427
• Log P: 2.47114
• 摩尔折射率: 99.4988 cm^3
• 极化性: 37.664116 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3