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

• ChemBase编号: 769660
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2CCC(c3n(cnn3)C)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H22N6O2/c1-23-13-20-22-18(23)14-7-9-24(10-8-14)19(26)15-11-21-25(12-15)16-5-3-4-6-17(16)27-2/h3-6,11-14H,7-10H2,1-2H3
• InChIKey: UTDUHWDWZQOYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-(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): 0.7367395
• LogD (pH = 7.4): 0.7369047
• Log P: 0.73690677
• 摩尔折射率: 104.0593 cm^3
• 极化性: 38.546764 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: 0.77
• LOG S: -2.53
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4