1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 422734
• 分子式: C13H22N4O4
• 平均质量: 298.33818
• 单一同位素质量: 298.1641052
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1c(OC)nn(c1C)C
• InChI: InChI=1S/C13H22N4O4/c1-5-17(9-6-21-7-10(9)18)13(19)14-11-8(2)16(3)15-12(11)20-4/h9-10,18H,5-7H2,1-4H3,(H,14,19)/t9-,10-/m0/s1
• InChIKey: JIKQRHBEINNVLH-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.317417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.043303933
• LogD (pH = 7.4): -0.043788817
• Log P: -0.043289945
• 摩尔折射率: 89.6767 cm^3
• 极化性: 29.110542 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.39
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4