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

• ChemBase编号: 335202
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c12c(nn(c1CCN(C2)C(COc1ccccc1)C)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(COc1ccccc1)C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C25H36N4O2/c1-18(2)15-29-23-13-14-28(19(3)17-31-21-11-5-4-6-12-21)16-22(23)24(27-29)25(30)26-20-9-7-8-10-20/h4-6,11-12,18-20H,7-10,13-17H2,1-3H3,(H,26,30)
• InChIKey: QJHLJQZLUCVZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.221275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2649937
• LogD (pH = 7.4): 3.8746948
• Log P: 4.193487
• 摩尔折射率: 135.5331 cm^3
• 极化性: 47.77858 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.87
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7