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

• ChemBase编号: 508956
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1nc(sc1)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H25N5O3S/c1-16-24-19(15-32-16)22(29)27-8-7-20-18(14-27)21(23(30)26-9-11-31-12-10-26)25-28(20)13-17-5-3-2-4-6-17/h2-6,15H,7-14H2,1H3
• InChIKey: GTNZJOZWUBBFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-benzyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-benzyl-5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-(4-morpholinylcarbonyl)-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): 1.5122793
• LogD (pH = 7.4): 1.5122828
• Log P: 1.5122828
• 摩尔折射率: 133.2073 cm^3
• 极化性: 45.498116 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -4.07
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4