N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 350482
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c(c(c(cc1)OC)F)F)C)C
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H21F2N3O2/c1-10-13(11(2)22(3)21-10)6-8-15(23)20-9-12-5-7-14(24-4)17(19)16(12)18/h5,7H,6,8-9H2,1-4H3,(H,20,23)
• InChIKey: IFCNJEDJXNLSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.947165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0807734
• LogD (pH = 7.4): 2.0832615
• Log P: 2.0832934
• 摩尔折射率: 98.8387 cm^3
• 极化性: 32.527847 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.66
• LOG S: -3.08
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6