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

• ChemBase编号: 606308
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(c3nnc[nH]3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C19H22N6O/c1-13-11-14(2)25(23-13)17-5-3-16(4-6-17)19(26)24-9-7-15(8-10-24)18-20-12-21-22-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,21,22)
• InChIKey: FGXMILZDABXWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.889377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0002786
• LogD (pH = 7.4): 1.0005462
• Log P: 1.0018334
• 摩尔折射率: 102.4406 cm^3
• 极化性: 37.770462 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.44
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3