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

• ChemBase编号: 381325
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CCC(=O)OC)CC2)CCC(C)C
• InChI: InChI=1S/C19H32N4O4/c1-14(2)5-11-23-16-6-9-22(10-7-17(24)27-4)13-15(16)18(21-23)19(25)20-8-12-26-3/h14H,5-13H2,1-4H3,(H,20,25)
• InChIKey: YFORULYTJINMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56723183
• LogD (pH = 7.4): 0.8081783
• Log P: 0.95869017
• 摩尔折射率: 115.4235 cm^3
• 极化性: 39.740757 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: 1.75
• LOG S: -3.81
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8