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

• ChemBase编号: 613905
• 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)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C19H19N3O2/c1-21(19(23)16-12-20-22(2)14-16)13-15-8-10-18(11-9-15)24-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3
• InChIKey: PKWNQWFHYQRYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(4-phenoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(4-phenoxyphenyl)methyl]pyrazole-4-carboxamide
• 别名: N,1-dimethyl-N-(4-phenoxybenzyl)-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): 2.9238448
• LogD (pH = 7.4): 2.9238584
• Log P: 2.9238586
• 摩尔折射率: 104.6866 cm^3
• 极化性: 35.33535 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.57
• LOG S: -3.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5