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

• ChemBase编号: 627641
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(onc2CC)C)C1)c1cc(OC)ccc1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H22N4O3/c1-4-16-18(12(2)27-23-16)20(25)24-9-8-17-15(11-24)19(22-21-17)13-6-5-7-14(10-13)26-3/h5-7,10H,4,8-9,11H2,1-3H3,(H,21,22)
• InChIKey: DNMRRGFQYJYELB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3024118
• LogD (pH = 7.4): 2.3024995
• Log P: 2.3025007
• 摩尔折射率: 103.5648 cm^3
• 极化性: 39.177837 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.68
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 2