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

• ChemBase编号: 528310
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CCOc1cc(OC)ccc1)CC
• Canonical SMILES: COc1cccc(c1)OCCN(C(=O)c1cc(nn1C)C(C)C)CC
• InChI: InChI=1S/C19H27N3O3/c1-6-22(10-11-25-16-9-7-8-15(12-16)24-5)19(23)18-13-17(14(2)3)20-21(18)4/h7-9,12-14H,6,10-11H2,1-5H3
• InChIKey: LJRZFENXCXKHDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8371043
• LogD (pH = 7.4): 2.837177
• Log P: 2.837178
• 摩尔折射率: 109.2676 cm^3
• 极化性: 37.342735 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8