N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 395337
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2sc(nc2C)C)cc1
• Canonical SMILES: Cc1sc(c(n1)C)CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C18H20N4OS/c1-11-9-12(2)22(21-11)16-7-5-15(6-8-16)18(23)19-10-17-13(3)20-14(4)24-17/h5-9H,10H2,1-4H3,(H,19,23)
• InChIKey: QOAOYSRTIMBVBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.11

JChem

• 摩尔折射率: 96.7733 cm^3
• 极化性: 36.48836 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.221041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2315242
• LogD (pH = 7.4): 2.2344155
• Log P: 2.2344525