1-{2-[3-(1H-pyrazol-3-yl)piperidine-1-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 430776
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(=O)N(c2c(C(=O)N3CC(c4n[nH]cc4)CCC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O3/c25-17-8-11-24(19(27)21-17)16-6-2-1-5-14(16)18(26)23-10-3-4-13(12-23)15-7-9-20-22-15/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,20,22)(H,21,25,27)
• InChIKey: IPWJFLKAAZJJAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.123749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8274945
• LogD (pH = 7.4): 0.8275008
• Log P: 0.827583
• 摩尔折射率: 99.2127 cm^3
• 极化性: 37.13739 Å^3
• 极化表面积: 98.4 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: -1.65
• LOG S: -1.78
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3