5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 387366
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c12c(nn(c1CCN(C(=O)C1Cc3c(OC1)cccc3)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)C1COc2c(C1)cccc2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C27H31N5O3/c1-18(2)15-32-23-9-11-31(27(34)21-12-20-7-3-4-8-24(20)35-17-21)16-22(23)25(30-32)26(33)29-14-19-6-5-10-28-13-19/h3-8,10,13,18,21H,9,11-12,14-17H2,1-2H3,(H,29,33)
• InChIKey: YTDPMUSAAHXCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.903199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.341357
• LogD (pH = 7.4): 2.4128714
• Log P: 2.413885
• 摩尔折射率: 144.7498 cm^3
• 极化性: 50.712418 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.94
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5