N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase编号: 497901
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1c(c(c(cc1)OC)F)F)C)C
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H19F2N3O2/c1-9-10(2)20-21-12(9)5-7-14(22)19-8-11-4-6-13(23-3)16(18)15(11)17/h4,6H,5,7-8H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: DOZIIXJPOJXRHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2153456
• LogD (pH = 7.4): 2.2155814
• Log P: 2.2155845
• 摩尔折射率: 83.6486 cm^3
• 极化性: 30.782755 Å^3
• 极化表面积: 67.01 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: 1.81
• LOG S: -3.1
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6