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

• ChemBase编号: 344438
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C14H18N6OS/c1-4-5-19-9(2)12(7-16-19)13(21)15-6-11-8-20-14(17-11)22-10(3)18-20/h7-8H,4-6H2,1-3H3,(H,15,21)
• InChIKey: UXZCAIWPZSZMKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.81
• LOG S: -3.07
• 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

JChem

• 摩尔折射率: 117.441 cm^3
• 极化性: 31.230812 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: 13.5412445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2910175
• LogD (pH = 7.4): 1.2927526
• Log P: 1.292775