4-{[5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine

• ChemBase编号: 672149
• 分子式: C28H28N6O3
• 平均质量: 496.56032
• 单一同位素质量: 496.22228879
• SMILES: c1(c2c(n(n1)Cc1ccncc1)CCN(C(=O)c1c(noc1C)c1ccccc1)C2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c(C)onc1c1ccccc1)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C28H28N6O3/c1-19-24(25(31-37-19)21-7-3-2-4-8-21)27(35)33-16-11-23-22(18-33)26(28(36)32-14-5-6-15-32)30-34(23)17-20-9-12-29-13-10-20/h2-4,7-10,12-13H,5-6,11,14-18H2,1H3
• InChIKey: IKEWBGMBVZQDOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]methyl}pyridine
• 别名: 5-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-1-(4-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1757305
• LogD (pH = 7.4): 2.3455658
• Log P: 2.348383
• 摩尔折射率: 151.5957 cm^3
• 极化性: 52.99855 Å^3
• 极化表面积: 97.36 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: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -5.41
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5