1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase编号: 681814
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCC(n3cnnc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C20H24N6O/c1-15-11-16(2)26(23-15)12-17-3-5-18(6-4-17)20(27)24-9-7-19(8-10-24)25-13-21-22-14-25/h3-6,11,13-14,19H,7-10,12H2,1-2H3
• InChIKey: MTMDSGZMABZIMF-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}-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-(1,2,4-triazol-4-yl)piperidine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4H-1,2,4-triazol-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7061098
• LogD (pH = 7.4): 0.7091015
• Log P: 0.70913976
• 摩尔折射率: 117.7757 cm^3
• 极化性: 38.860558 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.33
• LOG S: -3.45
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4