4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}benzamide

• ChemBase编号: 763828
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2n(c(nc2)SC)C)cc1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H23N5OS/c1-13-9-14(2)24(22-13)12-15-5-7-16(8-6-15)18(25)20-10-17-11-21-19(26-4)23(17)3/h5-9,11H,10,12H2,1-4H3,(H,20,25)
• InChIKey: KBPPTGIAPXPWRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.037246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4954607
• LogD (pH = 7.4): 2.5915782
• Log P: 2.5929742
• 摩尔折射率: 117.8641 cm^3
• 极化性: 39.76159 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.85
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6