N-cyclopentyl-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 469264
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c12c(nn(c1CCN(C(=O)c1c(onc1C)C)C2)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1c(C)noc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H31N5O4/c1-16-23(17(2)35-29-16)26(33)30-13-12-22-21(15-30)24(25(32)27-19-6-4-5-7-19)28-31(22)14-18-8-10-20(34-3)11-9-18/h8-11,19H,4-7,12-15H2,1-3H3,(H,27,32)
• InChIKey: XCWYQKWFOBUKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(dimethyl-1,2-oxazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2318969
• LogD (pH = 7.4): 2.2319067
• Log P: 2.231907
• 摩尔折射率: 144.0186 cm^3
• 极化性: 49.11538 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.54
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5