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

• ChemBase编号: 650813
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(c1c([nH]nc1C)C)N(C(c1ccc(cc1)OC)CC)CC
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1c(C)n[nH]c1C)CC)CC
• InChI: InChI=1S/C18H25N3O2/c1-6-16(14-8-10-15(23-5)11-9-14)21(7-2)18(22)17-12(3)19-20-13(17)4/h8-11,16H,6-7H2,1-5H3,(H,19,20)
• InChIKey: QKBSLLKVBSXDDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.7684002
• LogD (pH = 7.4): 2.769048
• Log P: 2.7690609
• 摩尔折射率: 93.1256 cm^3
• 极化性: 34.8143 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.356057
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.35
• LOG S: -4.37
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3