1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 765247
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(nc(c(c1C)CC(=O)N1Cc2c(nc(s2)N)CC1)C)c1ccccc1
• Canonical SMILES: Nc1sc2c(n1)CCN(C2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-12-15(13(2)24(22-12)14-6-4-3-5-7-14)10-18(25)23-9-8-16-17(11-23)26-19(20)21-16/h3-7H,8-11H2,1-2H3,(H2,20,21)
• InChIKey: SLONMPLICKJGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0823178
• LogD (pH = 7.4): 2.10855
• Log P: 2.1088948
• 摩尔折射率: 103.5947 cm^3
• 极化性: 39.116055 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3