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

• ChemBase编号: 601612
• 分子式: C15H21N7OS
• 平均质量: 347.43854
• 单一同位素质量: 347.15282933
• SMILES: c12n(nc(s1)C)cc(n2)CNCC(=O)Nc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1nc2n(c1)nc(s2)C)C
• InChI: InChI=1S/C15H21N7OS/c1-5-21-10(3)14(9(2)19-21)18-13(23)7-16-6-12-8-22-15(17-12)24-11(4)20-22/h8,16H,5-7H2,1-4H3,(H,18,23)
• InChIKey: LPMJZLVHTDSZHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.3
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.3

JChem

• 摩尔折射率: 126.5307 cm^3
• 极化性: 34.704098 Å^3
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.431569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83011657
• LogD (pH = 7.4): 0.4560433
• Log P: 0.5734674