2-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-phenyl-1,3-thiazole

• ChemBase编号: 580542
• 分子式: C28H29N5OS
• 平均质量: 483.62776
• 单一同位素质量: 483.20928157
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1nc(cs1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1scc(n1)c1ccccc1)Cc1ccccc1)N1CCCC1
• InChI: InChI=1S/C28H29N5OS/c34-28(32-14-7-8-15-32)27-23-18-31(19-26-29-24(20-35-26)22-11-5-2-6-12-22)16-13-25(23)33(30-27)17-21-9-3-1-4-10-21/h1-6,9-12,20H,7-8,13-19H2
• InChIKey: SZMKHAZUMRTKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-phenyl-1,3-thiazole
• IUPAC传统名: 2-{[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-phenyl-1,3-thiazole
• 别名: 1-benzyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6721473
• LogD (pH = 7.4): 4.3555746
• Log P: 4.377312
• 摩尔折射率: 151.3672 cm^3
• 极化性: 54.37509 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -6.01
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6