1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase编号: 719203
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H20N6O3/c1-10-6-13(26-22-10)7-12-8-25-9-15(12)20-17(24)19-14-4-3-5-23-16(14)18-11(2)21-23/h3-6,12,15H,7-9H2,1-2H3,(H2,19,20,24)/t12-,15+/m1/s1
• InChIKey: JQNZFTXJLVWRGQ-DOMZBBRYSA-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-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.18912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.382558
• LogD (pH = 7.4): 1.382638
• Log P: 1.382708
• 摩尔折射率: 106.6 cm^3
• 极化性: 34.943672 Å^3
• 极化表面积: 106.58 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.13
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 4