2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 715808
• 分子式: C19H19FN8O
• 平均质量: 394.4055632
• 单一同位素质量: 394.16658549
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2nc(c(cn2)F)N(C)C)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C19H19FN8O/c1-26(2)19-14(20)9-21-17(24-19)12-8-22-28(10-12)11-16(29)23-18-13-6-4-5-7-15(13)27(3)25-18/h4-10H,11H2,1-3H3,(H,23,25,29)
• InChIKey: IAMRVXGRTKOVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]pyrazol-1-yl}-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.793554
• LogD (pH = 7.4): 2.7951746
• Log P: 2.7952747
• 摩尔折射率: 141.9018 cm^3
• 极化性: 40.673363 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.82
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5