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

• ChemBase编号: 623207
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: c12c(nn(c1CCN(C2)CC(=O)OC)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)CC(=O)OC)CCC(C)C
• InChI: InChI=1S/C18H30N4O4/c1-13(2)5-9-22-15-6-8-21(12-16(23)26-4)11-14(15)17(20-22)18(24)19-7-10-25-3/h13H,5-12H2,1-4H3,(H,19,24)
• InChIKey: DZOFARSNIAKISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61808264
• LogD (pH = 7.4): 0.72020686
• Log P: 0.7216775
• 摩尔折射率: 110.7241 cm^3
• 极化性: 37.907894 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.24
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7