5-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase编号: 484744
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(n[nH]c2CCN(C(=O)C2ON=C(C2)C(C)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)17-10-18(27-23-17)20(25)24-8-7-16-15(11-24)19(22-21-16)13-5-4-6-14(9-13)26-3/h4-6,9,12,18H,7-8,10-11H2,1-3H3,(H,21,22)
• InChIKey: AANUQKVUOBVQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 3-isopropyl-5-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5-dihydro-1,2-oxazole
• 别名: 5-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 极化性: 40.181313 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.002312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6353023
• LogD (pH = 7.4): 2.6411083
• Log P: 2.641183
• 摩尔折射率: 102.1109 cm^3

Provided by Chembridge

• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.72