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

• ChemBase编号: 520813
• 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)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C19H22N6O2/c1-24-12-21-23-18(24)14-6-4-8-25(11-14)19(26)16-10-20-22-17(16)13-5-3-7-15(9-13)27-2/h3,5,7,9-10,12,14H,4,6,8,11H2,1-2H3,(H,20,22)
• InChIKey: RARIFMDNWKBYNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.619021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1440705
• LogD (pH = 7.4): 1.1439929
• Log P: 1.1442554
• 摩尔折射率: 103.9952 cm^3
• 极化性: 39.213818 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: 0.04
• LOG S: -3.22
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4