N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 617032
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)Cc2nc(sc2)C)C)ccc1
• Canonical SMILES: Cc1scc(n1)CC(=O)N(Cc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-8-14(2)23(21-13)18-7-5-6-16(9-18)11-22(4)19(24)10-17-12-25-15(3)20-17/h5-9,12H,10-11H2,1-4H3
• InChIKey: HQRUDHVXZSFNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5576632
• LogD (pH = 7.4): 2.5603008
• Log P: 2.5603347
• 摩尔折射率: 100.9738 cm^3
• 极化性: 38.623894 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: 2.47
• LOG S: -3.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5