1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 677395
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H25N5O/c1-3-26-12-10-19(24-26)21(27)25-11-4-5-17(14-25)20-18(13-22-23-20)16-8-6-15(2)7-9-16/h6-10,12-13,17H,3-5,11,14H2,1-2H3,(H,22,23)
• InChIKey: OCZXDDNVJSQAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-3-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0613132
• LogD (pH = 7.4): 3.0613797
• Log P: 3.0613806
• 摩尔折射率: 118.7159 cm^3
• 极化性: 41.1773 Å^3
• 极化表面积: 66.81 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: 1.79
• LOG S: -3.38
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4