2,4-dimethyl-5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-thiazole

• ChemBase编号: 511364
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccccc2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1)C
• InChI: InChI=1S/C18H18N4OS/c1-11-17(24-12(2)19-11)18(23)22-9-8-15-14(10-22)16(21-20-15)13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,20,21)
• InChIKey: RJGYCBUKJYWFEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1096447
• LogD (pH = 7.4): 2.109824
• Log P: 2.1098263
• 摩尔折射率: 95.3162 cm^3
• 极化性: 36.607914 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2