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

• ChemBase编号: 434481
• 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)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-24-11-9-17(23-24)18-8-3-4-10-25(18)20(26)16-13-21-22-19(16)14-6-5-7-15(12-14)27-2/h5-7,9,11-13,18H,3-4,8,10H2,1-2H3,(H,21,22)
• InChIKey: PKKMVVYSUWXMBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.565003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7468896
• LogD (pH = 7.4): 2.7466586
• Log P: 2.7469542
• 摩尔折射率: 114.7257 cm^3
• 极化性: 40.08006 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: 0.85
• LOG S: -2.59
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4