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

• ChemBase编号: 847969
• 分子式: C10H10ClN7OS
• 平均质量: 311.7507
• 单一同位素质量: 311.03560666
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1c(c([nH]n1)N)Cl
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C10H10ClN7OS/c1-4-17-18-3-5(14-10(18)20-4)2-13-9(19)7-6(11)8(12)16-15-7/h3H,2H2,1H3,(H,13,19)(H3,12,15,16)
• InChIKey: IDVALALSMQAIII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.387325
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33869636
• LogD (pH = 7.4): 0.336111
• Log P: 0.34046733
• 摩尔折射率: 96.1892 cm^3
• 极化性: 27.26073 Å^3
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.37
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 3