5-[3-(4-ethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,6-dimethyl-2H-pyran-2-one

• ChemBase编号: 679381
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccc(cc2)CC)c(oc(=O)cc1C)C
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C22H23N3O3/c1-4-15-5-7-16(8-6-15)21-17-12-25(10-9-18(17)23-24-21)22(27)20-13(2)11-19(26)28-14(20)3/h5-8,11H,4,9-10,12H2,1-3H3,(H,23,24)
• InChIKey: UOBGISJJBVCHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,6-dimethyl-2H-pyran-2-one
• IUPAC传统名: 5-[3-(4-ethylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,6-dimethylpyran-2-one
• 别名: 5-{[3-(4-ethylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-4,6-dimethyl-2H-pyran-2-one

理论计算性质

JChem

• Acid pKa: 14.097006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0177293
• LogD (pH = 7.4): 3.0178294
• Log P: 3.0178308
• 摩尔折射率: 109.8153 cm^3
• 极化性: 41.972755 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.73
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3