5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 500573
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-14(2)20-23-11-18(21(28)25-20)22(29)27-10-6-9-16(13-27)19-17(12-24-26-19)15-7-4-3-5-8-15/h3-5,7-8,11-12,14,16H,6,9-10,13H2,1-2H3,(H,24,26)(H,23,25,28)
• InChIKey: PQHFWLUPXGBKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-isopropyl-5-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-isopropyl-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.952289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0680897
• LogD (pH = 7.4): 2.0576706
• Log P: 2.0682936
• 摩尔折射率: 111.7059 cm^3
• 极化性: 43.46818 Å^3
• 极化表面积: 90.45 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: 1.83
• LOG S: -3.62
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4