N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 790307
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-14-12-18(21-20-14)19(23)22(2)13-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,20,21)
• InChIKey: GHRADWHEBIIHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(4-phenoxyphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N,3-dimethyl-N-(4-phenoxybenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.846515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8513703
• LogD (pH = 7.4): 2.8500392
• Log P: 2.851554
• 摩尔折射率: 93.9396 cm^3
• 极化性: 35.3375 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: 2.56
• LOG S: -3.73
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5