N-[2-(2,4-dimethylphenyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 670381
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H25N3O/c1-12(2)16-11-17(21(5)20-16)18(22)19-9-8-15-7-6-13(3)10-14(15)4/h6-7,10-12H,8-9H2,1-5H3,(H,19,22)
• InChIKey: LETMBKGUNKKMRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dimethylphenyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2,4-dimethylphenyl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(2,4-dimethylphenyl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429469
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.810216
• LogD (pH = 7.4): 3.8102918
• Log P: 3.8102927
• 摩尔折射率: 102.0569 cm^3
• 极化性: 33.986504 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.84
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5