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

• ChemBase编号: 438856
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N(C(c2c(cc(cc2)OC)OC)C)C)n(nc(c1)C(C)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)C(N(C(=O)c1cc(nn1C)C(C)C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)16-11-17(22(5)20-16)19(23)21(4)13(3)15-9-8-14(24-6)10-18(15)25-7/h8-13H,1-7H3
• InChIKey: RZPPEQXVZKPSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethoxyphenyl)ethyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,4-dimethoxyphenyl)ethyl]-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(2,4-dimethoxyphenyl)ethyl]-3-isopropyl-N,1-dimethyl-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): 2.819624
• LogD (pH = 7.4): 2.8196964
• Log P: 2.8196974
• 摩尔折射率: 109.4614 cm^3
• 极化性: 37.33787 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6