2-[3,5-dimethyl-4-(pyridin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 373561
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(nc(c(c1C)c1ccncc1)C)CC(=O)Nc1nn(c2c1cccc2)C
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1nc(c(c1C)c1ccncc1)C
• InChI: InChI=1S/C20H20N6O/c1-13-19(15-8-10-21-11-9-15)14(2)26(23-13)12-18(27)22-20-16-6-4-5-7-17(16)25(3)24-20/h4-11H,12H2,1-3H3,(H,22,24,27)
• InChIKey: DSOTUZFCDTUODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(pyridin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[3,5-dimethyl-4-(pyridin-4-yl)pyrazol-1-yl]-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-(3,5-dimethyl-4-pyridin-4-yl-1H-pyrazol-1-yl)-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.128781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0817595
• LogD (pH = 7.4): 2.114555
• Log P: 2.115071
• 摩尔折射率: 127.5884 cm^3
• 极化性: 41.28357 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4