3-(1H-indazol-4-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea

• ChemBase编号: 626945
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(NC(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)cccc1[nH]nc2
• Canonical SMILES: O=C(Nc1cccc2c1cn[nH]2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H19N5O3/c1-10-5-12(25-22-10)6-11-8-24-9-16(11)20-17(23)19-14-3-2-4-15-13(14)7-18-21-15/h2-5,7,11,16H,6,8-9H2,1H3,(H,18,21)(H2,19,20,23)/t11-,16+/m1/s1
• InChIKey: WYLLRSFZHRBHAT-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indazol-4-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• IUPAC传统名: 3-(1H-indazol-4-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• 别名: N-1H-indazol-4-yl-N'-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}urea

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.879349
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6430577
• LogD (pH = 7.4): 0.64306617
• Log P: 0.64308035
• 摩尔折射率: 93.297 cm^3
• 极化性: 35.34322 Å^3
• 极化表面积: 105.07 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.47
• 极化表面积: 105.07 Å^2