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

• ChemBase编号: 572514
• 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)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-17-10-16(22-20(28)23-17)19(27)25-8-4-7-14(12-25)18-15(11-21-24-18)9-13-5-2-1-3-6-13/h1-3,5-6,10-11,14H,4,7-9,12H2,(H,21,24)(H2,22,23,26,28)
• InChIKey: PKJAUTRROVCTOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813838
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.96318716
• LogD (pH = 7.4): 0.9472728
• Log P: 0.96351635
• 摩尔折射率: 104.9561 cm^3
• 极化性: 38.871536 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.04
• LOG S: -2.85
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 4