2-chloro-6-fluoro-N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-methylbenzamide

• ChemBase编号: 642606
• 分子式: C19H16ClF2N3O
• 平均质量: 375.7996464
• 单一同位素质量: 375.09499627
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1c(F)ccc(c1Cl)C)C
• InChI: InChI=1S/C19H16ClF2N3O/c1-11-6-7-15(22)16(17(11)20)19(26)24-18-12(2)9-23-25(18)10-13-4-3-5-14(21)8-13/h3-9H,10H2,1-2H3,(H,24,26)
• InChIKey: DHXNJLNPBOPYTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.10061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2229896
• LogD (pH = 7.4): 5.2230372
• Log P: 5.2230463
• 摩尔折射率: 109.6808 cm^3
• 极化性: 35.926674 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.37
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4