1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(1-methyl-1H-indazol-5-yl)urea

• ChemBase编号: 374126
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C15H20N4O3/c1-3-19(13-8-22-9-14(13)20)15(21)17-11-4-5-12-10(6-11)7-16-18(12)2/h4-7,13-14,20H,3,8-9H2,1-2H3,(H,17,21)/t13-,14-/m0/s1
• InChIKey: WBPSPLKJJPGABV-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.011741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3392247
• LogD (pH = 7.4): 0.33923912
• Log P: 0.33924034
• 摩尔折射率: 94.078 cm^3
• 极化性: 32.214115 Å^3
• 极化表面积: 79.62 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: 0.32
• LOG S: -3.0
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3