3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 737938
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)CN1C(=O)CCNC1=O)C
• InChI: InChI=1S/C15H21N5O3/c1-10-7-11(2)20(17-10)12-4-6-18(8-12)14(22)9-19-13(21)3-5-16-15(19)23/h7,12H,3-6,8-9H2,1-2H3,(H,16,23)
• InChIKey: MPVOSPHLNJHHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.0922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3651932
• LogD (pH = 7.4): -1.3624604
• Log P: -1.3624245
• 摩尔折射率: 93.6426 cm^3
• 极化性: 31.349985 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -1.46
• LOG S: -1.59
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3