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

• ChemBase编号: 489560
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H22N6O3/c1-12-6-15(28-24-12)7-14-10-27-11-17(14)21-19(26)22-18-8-16(23-25(18)2)13-4-3-5-20-9-13/h3-6,8-9,14,17H,7,10-11H2,1-2H3,(H2,21,22,26)/t14-,17+/m1/s1
• InChIKey: DQVNLMDNNMTZED-PBHICJAKSA-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-[1-methyl-3-(pyridin-3-yl)-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-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.245975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6343165
• LogD (pH = 7.4): 0.6523364
• Log P: 0.6525728
• 摩尔折射率: 114.0459 cm^3
• 极化性: 39.660454 Å^3
• 极化表面积: 107.1 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.46
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 5