1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 426684
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2CC(c3n(cnn3)C)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C19H22N6O2/c1-23-13-20-22-18(23)14-6-5-9-24(11-14)19(26)15-10-21-25(12-15)16-7-3-4-8-17(16)27-2/h3-4,7-8,10,12-14H,5-6,9,11H2,1-2H3
• InChIKey: DPOVLHNQWXYKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89265114
• LogD (pH = 7.4): 0.8928122
• Log P: 0.8928142
• 摩尔折射率: 103.9053 cm^3
• 极化性: 38.546684 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.57
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4