N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 572829
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H21F2N3O2/c1-5-22-13(8-12(21-22)10(2)3)17(23)20-9-11-6-7-14(24-4)16(19)15(11)18/h6-8,10H,5,9H2,1-4H3,(H,20,23)
• InChIKey: OFUXWWWDGLIKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.285188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.979258
• LogD (pH = 7.4): 2.9793284
• Log P: 2.9793293
• 摩尔折射率: 98.8641 cm^3
• 极化性: 32.40568 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: 2.49
• LOG S: -3.79
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6