5-(5-acetylthiophene-3-carbonyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 326349
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(sc1)C(=O)C)C2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1csc(c1)C(=O)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H26N4O4S/c1-15(30)22-11-17(14-34-22)25(32)28-9-8-21-20(13-28)23(24(31)26-18-6-7-18)27-29(21)12-16-4-3-5-19(10-16)33-2/h3-5,10-11,14,18H,6-9,12-13H2,1-2H3,(H,26,31)
• InChIKey: ZLYVRKGCSPNDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-acetylthiophene-3-carbonyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(5-acetylthiophene-3-carbonyl)-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(5-acetyl-3-thienyl)carbonyl]-N-cyclopropyl-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.117821
• LogD (pH = 7.4): 2.1178215
• Log P: 2.1178215
• 摩尔折射率: 140.9261 cm^3
• 极化性: 48.345512 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -6.21
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6