1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(1H-pyrazol-3-yl)piperidine

• ChemBase编号: 827936
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(c3n[nH]cc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C21H25N5O/c1-15-12-16(2)26(24-15)13-17-5-7-18(8-6-17)21(27)25-11-3-4-19(14-25)20-9-10-22-23-20/h5-10,12,19H,3-4,11,13-14H2,1-2H3,(H,22,23)
• InChIKey: PFJPZQAKUPHSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-(1H-pyrazol-3-yl)piperidine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-(1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.342578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6128113
• LogD (pH = 7.4): 2.6156306
• Log P: 2.6156666
• 摩尔折射率: 118.1081 cm^3
• 极化性: 39.724174 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: 1.58
• LOG S: -3.2
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4