N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 681784
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)n[nH]cc1
• Canonical SMILES: CN(C(=O)c1n[nH]cc1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C18H17N3O2/c1-21(18(22)17-11-12-19-20-17)13-14-7-9-16(10-8-14)23-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,19,20)
• InChIKey: FXKOEMKAJJAENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-methyl-N-(4-phenoxybenzyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.316471
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1860244
• LogD (pH = 7.4): 3.1855106
• Log P: 3.1860328
• 摩尔折射率: 89.0986 cm^3
• 极化性: 33.57844 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.23
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5