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

• ChemBase编号: 378365
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-24-12-10-15(23-24)18-8-5-6-11-25(18)20(26)17-13-16(21-22-17)14-7-3-4-9-19(14)27-2/h3-4,7,9-10,12-13,18H,5-6,8,11H2,1-2H3,(H,21,22)
• InChIKey: CVARASVJPVBIFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.14467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.666813
• LogD (pH = 7.4): 2.659397
• Log P: 2.6669552
• 摩尔折射率: 114.6032 cm^3
• 极化性: 40.084442 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.85
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4