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

• ChemBase编号: 789529
• 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(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-18-12-17(21-20(28)22-18)19(27)25-8-6-14(7-9-25)16-11-15(23-24-16)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,23,24)(H2,21,22,26,28)
• InChIKey: XOCGMYASGINPIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 8.813903
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.79518706
• LogD (pH = 7.4): 0.7796299
• Log P: 0.7958756
• 摩尔折射率: 104.6311 cm^3
• 极化性: 38.868828 Å^3

Provided by Chembridge

• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.85