N,1-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 552144
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc(nn1C)c1ccccc1)C)C
• InChI: InChI=1S/C21H24N4O/c1-15-10-11-22-18(12-15)13-16(2)24(3)21(26)20-14-19(23-25(20)4)17-8-6-5-7-9-17/h5-12,14,16H,13H2,1-4H3
• InChIKey: YHFLFXSZOWXTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-5-phenylpyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2101831
• LogD (pH = 7.4): 3.4042583
• Log P: 3.4074569
• 摩尔折射率: 114.5678 cm^3
• 极化性: 40.534687 Å^3
• 极化表面积: 51.02 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: 2.74
• LOG S: -2.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5