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

• ChemBase编号: 495404
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C21H25N5O2/c1-3-25-12-9-22-20(25)15-7-10-26(11-8-15)21(27)18-14-23-24-19(18)16-5-4-6-17(13-16)28-2/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: DOWDZDOLODHMEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.62251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6230743
• LogD (pH = 7.4): 2.274548
• Log P: 2.3056076
• 摩尔折射率: 108.6816 cm^3
• 极化性: 41.92972 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.82
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5