N-cyclopentyl-5-[2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 720859
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)CC1C(=O)Nc2c1cc(cc2C)C)C)C(=O)NC1CCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)C(CC(=O)N1CCc3c(C1)c(nn3C)C(=O)NC1CCCC1)C(=O)N2
• InChI: InChI=1S/C25H31N5O3/c1-14-10-15(2)22-17(11-14)18(24(32)27-22)12-21(31)30-9-8-20-19(13-30)23(28-29(20)3)25(33)26-16-6-4-5-7-16/h10-11,16,18H,4-9,12-13H2,1-3H3,(H,26,33)(H,27,32)
• InChIKey: JDCSZODNUNAMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-[2-(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[2-(5,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-[(5,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.957707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1050048
• LogD (pH = 7.4): 2.1050043
• Log P: 2.1050055
• 摩尔折射率: 138.9536 cm^3
• 极化性: 47.20063 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -6.98
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4