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

• ChemBase编号: 779141
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H23N5O2/c1-23-12-9-21-19(23)15-7-10-24(11-8-15)20(26)16-13-22-25(14-16)17-5-3-4-6-18(17)27-2/h3-6,9,12-15H,7-8,10-11H2,1-2H3
• InChIKey: CIWRGFWVUYULRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0014632
• LogD (pH = 7.4): 1.664725
• Log P: 1.6973585
• 摩尔折射率: 103.8431 cm^3
• 极化性: 39.413506 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 1.25
• LOG S: -2.93
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4