3-(4-ethylphenyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 402244
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N(CCn1nccc1)C
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C18H21N5O/c1-3-14-5-7-15(8-6-14)16-13-17(21-20-16)18(24)22(2)11-12-23-10-4-9-19-23/h4-10,13H,3,11-12H2,1-2H3,(H,20,21)
• InChIKey: ZYTAFZVKKBAJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylphenyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-ethylphenyl)-N-methyl-N-[2-(pyrazol-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-ethylphenyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.410654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.715865
• LogD (pH = 7.4): 2.7119546
• Log P: 2.71607
• 摩尔折射率: 105.8935 cm^3
• 极化性: 36.458374 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.83
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6