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

• ChemBase编号: 687470
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(ncs1)C
• Canonical SMILES: CN(C(=O)c1scnc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H16N4OS/c1-12-15(22-11-17-12)16(21)19(2)10-13-4-6-14(7-5-13)20-9-3-8-18-20/h3-9,11H,10H2,1-2H3
• InChIKey: GNUGFRZCOUTFGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.004061
• LogD (pH = 7.4): 2.0041313
• Log P: 2.0041323
• 摩尔折射率: 87.4881 cm^3
• 极化性: 33.063457 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4