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

• ChemBase编号: 568937
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(c2occc2)cc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)c1ccco1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C27H32N4O3/c1-18(2)16-31-23-13-14-30(17-22(23)25(29-31)26(32)28-21-6-3-4-7-21)27(33)20-11-9-19(10-12-20)24-8-5-15-34-24/h5,8-12,15,18,21H,3-4,6-7,13-14,16-17H2,1-2H3,(H,28,32)
• InChIKey: GNRZHVIKVFOFDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9214027
• LogD (pH = 7.4): 3.9214032
• Log P: 3.9214034
• 摩尔折射率: 143.0309 cm^3
• 极化性: 50.774055 Å^3
• 极化表面积: 80.37 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: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -7.84
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5