N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 613211
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1cc(n2nccc2)ccc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1cccc(c1)n1cccn1)C)C)C
• InChI: InChI=1S/C18H20N4OS/c1-12(17-13(2)24-14(3)20-17)21(4)18(23)15-7-5-8-16(11-15)22-10-6-9-19-22/h5-12H,1-4H3
• InChIKey: XSFNNNUJXBCRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(pyrazol-1-yl)benzamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.156144
• LogD (pH = 7.4): 3.1594422
• Log P: 3.1594844
• 摩尔折射率: 96.5812 cm^3
• 极化性: 36.647877 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4