N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 771658
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1cnc(cc1)C
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1ccc(nc1)C)C
• InChI: InChI=1S/C18H17FN4O/c1-12-9-21-23(11-14-4-3-5-16(19)8-14)17(12)22-18(24)15-7-6-13(2)20-10-15/h3-10H,11H2,1-2H3,(H,22,24)
• InChIKey: GXJTYYHYKFFGOA-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}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-6-methylpyridine-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.555142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.852811
• LogD (pH = 7.4): 2.8762677
• Log P: 2.876576
• 摩尔折射率: 102.053 cm^3
• 极化性: 33.40215 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.43
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4