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

• ChemBase编号: 556297
• 分子式: C24H29N5O4S
• 平均质量: 483.58316
• 单一同位素质量: 483.19402543
• SMILES: c12c(nn(c1CCN(C(=O)[C@H]1NC(=O)SC1)C2)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)[C@@H]1CSC(=O)N1)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H29N5O4S/c1-33-17-8-6-15(7-9-17)12-29-20-10-11-28(23(31)19-14-34-24(32)26-19)13-18(20)21(27-29)22(30)25-16-4-2-3-5-16/h6-9,16,19H,2-5,10-14H2,1H3,(H,25,30)(H,26,32)/t19-/m0/s1
• InChIKey: YRSBBGYIZJTHJB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-(4-methoxybenzyl)-5-{[(4R)-2-oxo-1,3-thiazolidin-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.738931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7316381
• LogD (pH = 7.4): 1.7316213
• Log P: 1.7316389
• 摩尔折射率: 140.8672 cm^3
• 极化性: 49.340263 Å^3
• 极化表面积: 105.56 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: 2
• Log P: 2.21
• LOG S: -5.76
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5