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

• ChemBase编号: 457257
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-26-17-5-3-2-4-14(17)15-12-16(23-22-15)19(25)24-10-6-13(7-11-24)18-20-8-9-21-18/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: ZYXATIDOOWGNLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.15605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87676597
• LogD (pH = 7.4): 1.5924995
• Log P: 1.6451247
• 摩尔折射率: 98.9138 cm^3
• 极化性: 38.331966 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: -0.19
• LOG S: -2.91
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 4