4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine

• ChemBase编号: 507006
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)c(nc[nH]1)C
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H23N5O2/c1-13-18(22-12-21-13)20(26)25-8-6-14(7-9-25)19-17(11-23-24-19)15-4-3-5-16(10-15)27-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: MZFFAVANQOQRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.923651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97960544
• LogD (pH = 7.4): 1.1090015
• Log P: 1.1111141
• 摩尔折射率: 104.3805 cm^3
• 极化性: 40.091785 Å^3
• 极化表面积: 86.9 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: 2
• Log P: 1.82
• LOG S: -3.42
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4