5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 680592
• 分子式: C23H36N6O3
• 平均质量: 444.57034
• 单一同位素质量: 444.28488904
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1nc(cc1C)C)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)CCn1nc(cc1C)C)CCC(C)C
• InChI: InChI=1S/C23H36N6O3/c1-16(2)6-11-29-20-7-10-27(21(30)8-12-28-18(4)14-17(3)25-28)15-19(20)22(26-29)23(31)24-9-13-32-5/h14,16H,6-13,15H2,1-5H3,(H,24,31)
• InChIKey: BJOJLDOHUHHINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.96692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9920419
• LogD (pH = 7.4): 0.9950352
• Log P: 0.99507356
• 摩尔折射率: 146.9845 cm^3
• 极化性: 46.8122 Å^3
• 极化表面积: 94.28 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: 1.18
• LOG S: -6.11
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8