5-[3-(dimethyl-1,2-oxazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 750810
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(c2CN(C(=O)c3c(nc(s3)NC)C)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C
• InChI: InChI=1S/C17H20N6O2S/c1-8-13(10(3)25-22-8)14-11-7-23(6-5-12(11)20-21-14)16(24)15-9(2)19-17(18-4)26-15/h5-7H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: CKMUWUKWPRKOPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.493864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8390406
• LogD (pH = 7.4): 0.83926034
• Log P: 0.8392666
• 摩尔折射率: 101.7258 cm^3
• 极化性: 37.408527 Å^3
• 极化表面积: 99.94 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.36
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3