N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 789592
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1nc(sc1)c1ccccc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1csc(n1)c1ccccc1)CCC(C)C
• InChI: InChI=1S/C26H33N5O3S/c1-18(2)9-13-31-22-10-12-30(16-21(22)24(29-31)25(33)27-11-14-34-3)23(32)15-20-17-35-26(28-20)19-7-5-4-6-8-19/h4-8,17-18H,9-16H2,1-3H3,(H,27,33)
• InChIKey: ISOTZAAILIAWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-(3-methylbutyl)-5-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.966919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2282977
• LogD (pH = 7.4): 3.2284455
• Log P: 3.2284477
• 摩尔折射率: 158.8015 cm^3
• 极化性: 52.662865 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.27
• LOG S: -7.03
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8