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

• ChemBase编号: 708895
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)c(=O)[nH]cnc1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H21N5O2/c1-13-3-2-4-15(9-13)16-11-23-24-18(16)14-5-7-25(8-6-14)20(27)17-10-21-12-22-19(17)26/h2-4,9-12,14H,5-8H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: DQTWCJVYTBOEMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2477804
• LogD (pH = 7.4): 1.2412149
• Log P: 1.2479373
• 摩尔折射率: 103.154 cm^3
• 极化性: 39.705967 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.52
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3