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

• ChemBase编号: 611671
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)CN1C(=O)CCNC1=O)C
• InChI: InChI=1S/C14H19N5O3/c1-9-5-10(2)19(16-9)11-6-17(7-11)13(21)8-18-12(20)3-4-15-14(18)22/h5,11H,3-4,6-8H2,1-2H3,(H,15,22)
• InChIKey: CCIQZSPLUCPBEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.009962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4250795
• LogD (pH = 7.4): -1.4224194
• Log P: -1.4223843
• 摩尔折射率: 88.7772 cm^3
• 极化性: 29.524784 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: -1.85
• LOG S: -1.16
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3