N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 477856
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(NC(=O)c2nc(sc2)CN(C)C)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1csc(n1)CN(C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-5-6-7-20-14(11(2)8-16-20)18-15(21)12-10-22-13(17-12)9-19(3)4/h8,10H,5-7,9H2,1-4H3,(H,18,21)
• InChIKey: CYWZWYRUSPVJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.783127
• LogD (pH = 7.4): 2.4576123
• Log P: 2.4788084
• 摩尔折射率: 101.3691 cm^3
• 极化性: 33.66416 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.508747
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.59
• LOG S: -2.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1