N,1-diethyl-3,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 576606
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)nn(c1C)CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-5-21(14-10-13-17-11-8-7-9-12-17)19(23)18-15(3)20-22(6-2)16(18)4/h7-13H,5-6,14H2,1-4H3/b13-10+
• InChIKey: QGJGGOMAWNSOCJ-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-3,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1-diethyl-3,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]pyrazole-4-carboxamide
• 别名: N,1-diethyl-3,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0775795
• LogD (pH = 7.4): 3.0780287
• Log P: 3.0780344
• 摩尔折射率: 108.0028 cm^3
• 极化性: 35.741463 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6