methyl 4-({3-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzoate

• ChemBase编号: 771160
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)OC)CCC(C)C
• InChI: InChI=1S/C24H34N4O4/c1-17(2)9-13-28-21-10-12-27(15-18-5-7-19(8-6-18)24(30)32-4)16-20(21)22(26-28)23(29)25-11-14-31-3/h5-8,17H,9-16H2,1-4H3,(H,25,29)
• InChIKey: WLDWRGDELYUTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[(2-methoxyethyl)carbamoyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)benzoate
• 别名: methyl 4-{[3-{[(2-methoxyethyl)amino]carbonyl}-1-(3-methylbutyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.083222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4958931
• LogD (pH = 7.4): 2.7260306
• Log P: 2.82575
• 摩尔折射率: 136.5083 cm^3
• 极化性: 47.428257 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.32
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8