N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-fluoro-6-methoxybenzamide

• ChemBase编号: 436840
• 分子式: C19H17ClFN3O2
• 平均质量: 373.8085832
• 单一同位素质量: 373.0993327
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)Nc1c(C)cnn1Cc1ccccc1Cl)F
• InChI: InChI=1S/C19H17ClFN3O2/c1-12-10-22-24(11-13-6-3-4-7-14(13)20)18(12)23-19(25)17-15(21)8-5-9-16(17)26-2/h3-10H,11H2,1-2H3,(H,23,25)
• InChIKey: KAMSRPVDZZQIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-fluoro-6-methoxybenzamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-fluoro-6-methoxybenzamide
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-fluoro-6-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 12.05837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.409195
• LogD (pH = 7.4): 4.4092417
• Log P: 4.4092517
• 摩尔折射率: 110.8864 cm^3
• 极化性: 36.96214 Å^3
• 极化表面积: 56.15 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: 3.06
• LOG S: -4.54
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5