1-ethyl-4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 826514
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cc(=O)n(cc2)CC)CCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C23H26N4O2/c1-3-26-12-10-18(13-21(26)28)23(29)27-11-4-5-19(15-27)22-20(14-24-25-22)17-8-6-16(2)7-9-17/h6-10,12-14,19H,3-5,11,15H2,1-2H3,(H,24,25)
• InChIKey: SRRNGXBHMYGJEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-ethyl-4-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.292366
• LogD (pH = 7.4): 2.2924325
• Log P: 2.2924333
• 摩尔折射率: 115.8115 cm^3
• 极化性: 44.270515 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.17
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4