N-cyclopentyl-1-(2-methylpropyl)-5-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 497041
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1c(=O)c2c(nc1)cccc2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCn1cnc2c(c1=O)cccc2)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C27H34N6O3/c1-18(2)15-33-23-11-13-31(16-21(23)25(30-33)26(35)29-19-7-3-4-8-19)24(34)12-14-32-17-28-22-10-6-5-9-20(22)27(32)36/h5-6,9-10,17-19H,3-4,7-8,11-16H2,1-2H3,(H,29,35)
• InChIKey: QHXRLZZODILRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-[3-(4-oxoquinazolin-3-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[3-(4-oxo-3(4H)-quinazolinyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.105654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2441113
• LogD (pH = 7.4): 2.246486
• Log P: 2.2465165
• 摩尔折射率: 150.7697 cm^3
• 极化性: 51.54484 Å^3
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -6.05
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 6