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

• ChemBase编号: 831124
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2n(c(nc2)SC)C)cc1
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-9-13(2)23(21-12)15-7-5-14(6-8-15)17(24)19-10-16-11-20-18(25-4)22(16)3/h5-9,11H,10H2,1-4H3,(H,19,24)
• InChIKey: OKZAKQBGUUXHMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.525082
• Log P: 2.5264597
• 摩尔折射率: 102.7098 cm^3
• 极化性: 38.67491 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.388621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4303994

Provided by Chembridge

• Log P: 2.62
• LOG S: -4.03
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1