2,3-difluoro-6-methoxy-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]benzamide

• ChemBase编号: 666511
• 分子式: C19H17F2N3O2
• 平均质量: 357.3539864
• 单一同位素质量: 357.12888324
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2ccccc2)C)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)F)F
• InChI: InChI=1S/C19H17F2N3O2/c1-24(19(25)17-16(26-2)9-8-14(20)18(17)21)11-13-10-15(23-22-13)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: AWSKNZUTRVLURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-6-methoxy-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]benzamide
• IUPAC传统名: 2,3-difluoro-6-methoxy-N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]benzamide
• 别名: 2,3-difluoro-6-methoxy-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.114546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3805754
• LogD (pH = 7.4): 3.380703
• Log P: 3.3807049
• 摩尔折射率: 94.7675 cm^3
• 极化性: 36.042465 Å^3
• 极化表面积: 58.22 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: 2.41
• LOG S: -3.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5