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

• ChemBase编号: 784001
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)Cn1nc2c(c1)cccc2
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)Cn1cc2c(n1)cccc2)C
• InChI: InChI=1S/C20H18FN5O/c1-14-10-22-26(11-15-5-4-7-17(21)9-15)20(14)23-19(27)13-25-12-16-6-2-3-8-18(16)24-25/h2-10,12H,11,13H2,1H3,(H,23,27)
• InChIKey: CWWJWPQSDWAPTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.537798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.586392
• LogD (pH = 7.4): 3.5864644
• Log P: 3.5864656
• 摩尔折射率: 123.4284 cm^3
• 极化性: 38.697075 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5