N,1-diethyl-3-methyl-N-[2-(2-methylphenoxy)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 429443
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N(CCOc2c(C)cccc2)CC)c(nn(c1)CC)C
• Canonical SMILES: CCN(C(=O)c1cn(nc1C)CC)CCOc1ccccc1C
• InChI: InChI=1S/C18H25N3O2/c1-5-20(11-12-23-17-10-8-7-9-14(17)3)18(22)16-13-21(6-2)19-15(16)4/h7-10,13H,5-6,11-12H2,1-4H3
• InChIKey: DKZHPCSOAITGHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-3-methyl-N-[2-(2-methylphenoxy)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1-diethyl-3-methyl-N-[2-(2-methylphenoxy)ethyl]pyrazole-4-carboxamide
• 别名: N,1-diethyl-3-methyl-N-[2-(2-methylphenoxy)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7014208
• LogD (pH = 7.4): 2.7015536
• Log P: 2.7015555
• 摩尔折射率: 103.5153 cm^3
• 极化性: 34.741108 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: 3.32
• LOG S: -4.34
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7