4-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 319202
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)c1nc(sc1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H27N5O3S/c1-17-25-20(16-33-17)23(30)28-9-8-21-19(15-28)22(24(31)27-11-13-32-14-12-27)26-29(21)10-7-18-5-3-2-4-6-18/h2-6,16H,7-15H2,1H3
• InChIKey: YGQWEWOLFDQTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8009405
• LogD (pH = 7.4): 1.800944
• Log P: 1.8009441
• 摩尔折射率: 137.9623 cm^3
• 极化性: 47.257412 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -4.7
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5