4-{1-benzyl-5-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 658290
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1noc(c1)CC(C)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H31N5O4/c1-18(2)14-20-15-22(28-35-20)25(32)30-9-8-23-21(17-30)24(26(33)29-10-12-34-13-11-29)27-31(23)16-19-6-4-3-5-7-19/h3-7,15,18H,8-14,16-17H2,1-2H3
• InChIKey: AJHMXUSSBQBZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-benzyl-5-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 1-benzyl-5-[(5-isobutyl-3-isoxazolyl)carbonyl]-3-(4-morpholinylcarbonyl)-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): 2.5486417
• LogD (pH = 7.4): 2.5486422
• Log P: 2.5486422
• 摩尔折射率: 143.8235 cm^3
• 极化性: 49.212383 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.8
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5