6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 514267
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H21N5O3/c1-12-3-2-4-14(9-12)15-11-21-24-18(15)13-5-7-25(8-6-13)19(27)16-10-17(26)23-20(28)22-16/h2-4,9-11,13H,5-8H2,1H3,(H,21,24)(H2,22,23,26,28)
• InChIKey: ZKQJNDQFJVHUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.813902
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.990537
• LogD (pH = 7.4): 0.9745718
• Log P: 0.99081236
• 摩尔折射率: 105.4951 cm^3
• 极化性: 40.195404 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3