1-ethyl-N-[3-(4-methoxyphenyl)propyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 673495
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H25N3O2/c1-5-21-14(3)17(13(2)20-21)18(22)19-12-6-7-15-8-10-16(23-4)11-9-15/h8-11H,5-7,12H2,1-4H3,(H,19,22)
• InChIKey: OLRYCRJGNZRXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(4-methoxyphenyl)propyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[3-(4-methoxyphenyl)propyl]-3,5-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[3-(4-methoxyphenyl)propyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.847826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4627323
• LogD (pH = 7.4): 2.4631875
• Log P: 2.4631934
• 摩尔折射率: 103.8581 cm^3
• 极化性: 34.736588 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: 3.22
• LOG S: -4.25
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7