methyl 4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate

• ChemBase编号: 558377
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(=O)OC)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C18H21N3O4/c1-24-13-5-3-4-12(10-13)18-14-11-21(9-8-15(14)19-20-18)16(22)6-7-17(23)25-2/h3-5,10H,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: VCNFQPAGYSJPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
• 别名: methyl 4-[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.0227585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0229883
• LogD (pH = 7.4): 1.0230691
• Log P: 1.0230703
• 摩尔折射率: 92.7466 cm^3
• 极化性: 36.57852 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.71
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4