N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 720244
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: n1c(c(sc1C)CNC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: Cc1nc(c(s1)CNC(=O)c1ccc(cc1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H16N4OS/c1-10-15(22-11(2)19-10)9-17-16(21)13-5-3-12(4-6-13)14-7-8-18-20-14/h3-8H,9H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: CNTAMDLWPJBRKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.263892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1531994
• LogD (pH = 7.4): 2.15494
• Log P: 2.154962
• 摩尔折射率: 87.122 cm^3
• 极化性: 33.638752 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.19
• LOG S: -3.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4