N-methyl-2-(methylamino)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 859332
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C16H17N5OS/c1-17-16-19-14(11-23-16)15(22)20(2)10-12-5-3-6-13(9-12)21-8-4-7-18-21/h3-9,11H,10H2,1-2H3,(H,17,19)
• InChIKey: CXNWOPIQGQFMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-(methylamino)-N-[3-(1H-pyrazol-1-yl)benzyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.20807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2831361
• LogD (pH = 7.4): 2.2832003
• Log P: 2.2832012
• 摩尔折射率: 92.4076 cm^3
• 极化性: 34.281494 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5