1-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 595042
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1n(nc(c1)C(C)C)C
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C15H20N6OS/c1-9(2)12-7-13(20(4)19-12)14(22)16-6-5-11-8-21-15(17-11)23-10(3)18-21/h7-9H,5-6H2,1-4H3,(H,16,22)
• InChIKey: BRSYSQKZVOHDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7423491
• LogD (pH = 7.4): 1.745746
• Log P: 1.7457895
• 摩尔折射率: 121.3885 cm^3
• 极化性: 33.059772 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.46
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5