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

• ChemBase编号: 695190
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(n[nH]c1CCN(C2)C(CCC(=O)OC)C)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)CCC(N1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H25N3O3/c1-13(7-8-18(23)25-3)22-10-9-17-16(12-22)19(21-20-17)14-5-4-6-15(11-14)24-2/h4-6,11,13H,7-10,12H2,1-3H3,(H,20,21)
• InChIKey: KDMILPMEJAJJSX-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]pentanoate
• IUPAC传统名: methyl 4-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate
• 别名: methyl 4-[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pentanoate

理论计算性质

JChem

• Acid pKa: 14.348918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16051488
• LogD (pH = 7.4): 1.6111114
• Log P: 2.3915455
• 摩尔折射率: 97.5399 cm^3
• 极化性: 38.65526 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.6
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5