2-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 718285
• 分子式: C12H15N7OS
• 平均质量: 305.3588
• 单一同位素质量: 305.10587914
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C(Cn1ncnc1)C
• Canonical SMILES: CC(C(=O)NCc1cn2c(n1)sc(n2)C)Cn1cncn1
• InChI: InChI=1S/C12H15N7OS/c1-8(4-18-7-13-6-15-18)11(20)14-3-10-5-19-12(16-10)21-9(2)17-19/h5-8H,3-4H2,1-2H3,(H,14,20)
• InChIKey: GCSSSQCRTOURLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: 2-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: 2-methyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.206328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12581547
• LogD (pH = 7.4): 0.12773795
• Log P: 0.12776312
• 摩尔折射率: 110.2951 cm^3
• 极化性: 28.923737 Å^3
• 极化表面积: 90.0 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: 7
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.73
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5