4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide

• ChemBase编号: 536311
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1ccc(Cn2nc(cc2C)C)cc1)C
• Canonical SMILES: CC(c1nc2n(c1)ncs2)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H20N6OS/c1-12-8-13(2)24(23-12)9-15-4-6-16(7-5-15)18(26)21-14(3)17-10-25-19(22-17)27-11-20-25/h4-8,10-11,14H,9H2,1-3H3,(H,21,26)
• InChIKey: PMASVNISPSBTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)benzamide

理论计算性质

JChem

• 极化性: 38.922573 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.914389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.711743
• LogD (pH = 7.4): 2.7149465
• Log P: 2.7149875
• 摩尔折射率: 137.4257 cm^3

Provided by Chembridge

• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.62