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

• ChemBase编号: 830606
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H23N5O3/c1-13-9-19(25(23-13)16-6-4-3-5-7-16)22-20(26)21-18-12-27-11-15(18)10-17-8-14(2)24-28-17/h3-9,15,18H,10-12H2,1-2H3,(H2,21,22,26)/t15-,18+/m1/s1
• InChIKey: CXDSTTFTGMXBHF-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.991848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6262629
• LogD (pH = 7.4): 1.6264942
• Log P: 1.6264982
• 摩尔折射率: 105.4884 cm^3
• 极化性: 39.869984 Å^3
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.99
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 5