N,4-dimethyl-2-(methylamino)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 667064
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C17H19N5OS/c1-12-15(24-17(18-2)20-12)16(23)21(3)11-13-6-4-7-14(10-13)22-9-5-8-19-22/h4-10H,11H2,1-3H3,(H,18,20)
• InChIKey: QBHLYGUSNSFKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(methylamino)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-2-(methylamino)-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N,4-dimethyl-2-(methylamino)-N-[3-(1H-pyrazol-1-yl)benzyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.840506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.160914
• LogD (pH = 7.4): 2.1611574
• Log P: 2.1611605
• 摩尔折射率: 97.1552 cm^3
• 极化性: 36.041435 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: 0.93
• LOG S: -2.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5