1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 584332
• 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)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C19H22N6O2/c1-24-12-20-23-18(24)14-6-4-8-25(11-14)19(26)17-10-16(21-22-17)13-5-3-7-15(9-13)27-2/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3,(H,21,22)
• InChIKey: GQMMPXNHKIVUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.3313265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0640193
• LogD (pH = 7.4): 1.0593213
• Log P: 1.0642565
• 摩尔折射率: 103.8727 cm^3
• 极化性: 39.214066 Å^3
• 极化表面积: 88.93 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: 1
• Log P: -0.28
• LOG S: -2.94
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4