N-(2,4-difluorophenyl)-4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 337441
• 分子式: C19H18F2N4O
• 平均质量: 356.3692264
• 单一同位素质量: 356.14486766
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)c1ccc(CN(Cc2n[nH]cc2)C)cc1
• Canonical SMILES: CN(Cc1n[nH]cc1)Cc1ccc(cc1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N4O/c1-25(12-16-8-9-22-24-16)11-13-2-4-14(5-3-13)19(26)23-18-7-6-15(20)10-17(18)21/h2-10H,11-12H2,1H3,(H,22,24)(H,23,26)
• InChIKey: JSJIPVUNRAPFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(2,4-difluorophenyl)-4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide
• 别名: N-(2,4-difluorophenyl)-4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.165325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1067173
• LogD (pH = 7.4): 3.3095758
• Log P: 3.4020603
• 摩尔折射率: 98.3448 cm^3
• 极化性: 35.729733 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6