2-[4-(3-fluoropyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 506586
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1ncccc1F
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1ncccc1F
• InChI: InChI=1S/C18H15FN6O/c1-24-15-7-3-2-5-13(15)18(23-24)22-16(26)11-25-10-12(9-21-25)17-14(19)6-4-8-20-17/h2-10H,11H2,1H3,(H,22,23,26)
• InChIKey: KFVRCGWEMTWXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-fluoropyridin-2-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[4-(3-fluoropyridin-2-yl)pyrazol-1-yl]-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-[4-(3-fluoropyridin-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3125696
• LogD (pH = 7.4): 2.3126132
• Log P: 2.3126917
• 摩尔折射率: 117.6916 cm^3
• 极化性: 37.398075 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: 2.13
• LOG S: -3.58
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4