N-[(3-ethoxyphenyl)methyl]-1-ethyl-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 505451
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1cc(OCC)ccc1)C
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1cc(nn1CC)C(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-6-22-18(12-17(20-22)14(3)4)19(23)21(5)13-15-9-8-10-16(11-15)24-7-2/h8-12,14H,6-7,13H2,1-5H3
• InChIKey: FLEZGFVXSLNPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-1-ethyl-N-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-2-ethyl-5-isopropyl-N-methylpyrazole-3-carboxamide
• 别名: N-(3-ethoxybenzyl)-1-ethyl-3-isopropyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2743404
• LogD (pH = 7.4): 3.2744086
• Log P: 3.2744095
• 摩尔折射率: 108.0766 cm^3
• 极化性: 36.654053 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.28
• LOG S: -3.55
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7