N-{[3-(difluoromethoxy)phenyl]methyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 849897
• 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)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccc(c1)OC(F)F)C(C)C
• InChI: InChI=1S/C17H21F2N3O2/c1-4-22-15(9-14(21-22)11(2)3)16(23)20-10-12-6-5-7-13(8-12)24-17(18)19/h5-9,11,17H,4,10H2,1-3H3,(H,20,23)
• InChIKey: LLRYAGSEQNYAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-[3-(difluoromethoxy)benzyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.364961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6206124
• LogD (pH = 7.4): 3.6206827
• Log P: 3.6206837
• 摩尔折射率: 98.4402 cm^3
• 极化性: 32.471916 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.93
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7