6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N,N-dimethylpyridine-2-carboxamide

• ChemBase编号: 323470
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(nc(cc1C)C)c1cc(c2nc(C(=O)N(C)C)ccc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1cccc(n1)C(=O)N(C)C
• InChI: InChI=1S/C19H20N4O/c1-13-11-14(2)23(21-13)16-8-5-7-15(12-16)17-9-6-10-18(20-17)19(24)22(3)4/h5-12H,1-4H3
• InChIKey: IZBOKOHONAFIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N,N-dimethylpyridine-2-carboxamide
• IUPAC传统名: 6-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-N,N-dimethylpyridine-2-carboxamide
• 别名: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N,N-dimethylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8879247
• LogD (pH = 7.4): 2.8892252
• Log P: 2.889242
• 摩尔折射率: 95.268 cm^3
• 极化性: 37.53777 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.48
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3