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

• ChemBase编号: 786245
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc(sc1C)C)C(NC(=O)c1ccc(Cn2nc(cc2C)C)cc1)C
• Canonical SMILES: Cc1nc(c(s1)C)C(NC(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C20H24N4OS/c1-12-10-13(2)24(23-12)11-17-6-8-18(9-7-17)20(25)21-14(3)19-15(4)26-16(5)22-19/h6-10,14H,11H2,1-5H3,(H,21,25)
• InChIKey: SNWVAPROSZTUBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.950861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3271701
• LogD (pH = 7.4): 3.3331776
• Log P: 3.3332543
• 摩尔折射率: 116.58 cm^3
• 极化性: 39.419178 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.12
• LOG S: -4.55
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5