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

• ChemBase编号: 318949
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(Oc1ccccc1)C)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)C(Oc1ccccc1)C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-17(2)15-29-22-13-14-28(25(31)18(3)32-20-11-5-4-6-12-20)16-21(22)23(27-29)24(30)26-19-9-7-8-10-19/h4-6,11-12,17-19H,7-10,13-16H2,1-3H3,(H,26,30)
• InChIKey: YNNFTOWAYRVMBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.445424
• LogD (pH = 7.4): 3.4454246
• Log P: 3.4454248
• 摩尔折射率: 135.2893 cm^3
• 极化性: 47.545235 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.76
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6