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

• ChemBase编号: 718746
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccnc1)CCC(C)C
• InChI: InChI=1S/C21H29N5O3/c1-15(2)6-11-26-18-7-10-25(21(28)16-5-4-8-22-13-16)14-17(18)19(24-26)20(27)23-9-12-29-3/h4-5,8,13,15H,6-7,9-12,14H2,1-3H3,(H,23,27)
• InChIKey: VOMOXTBTRFXWLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.966836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9562767
• LogD (pH = 7.4): 0.96113396
• Log P: 0.9611964
• 摩尔折射率: 122.6552 cm^3
• 极化性: 41.679203 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.68
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6