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

• ChemBase编号: 524307
• 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)NCCSc2n(ccn2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H21N5OS/c1-13-12-14(2)23(21-13)16-6-4-15(5-7-16)17(24)19-9-11-25-18-20-8-10-22(18)3/h4-8,10,12H,9,11H2,1-3H3,(H,19,24)
• InChIKey: QJDRWAPJEXUVKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.245066
• LogD (pH = 7.4): 2.4211178
• Log P: 2.4240208
• 摩尔折射率: 102.5119 cm^3
• 极化性: 38.678974 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: 2.84
• LOG S: -4.22
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6