N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 398748
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1)C
• InChI: InChI=1S/C20H24N6O2S/c1-3-25-10-9-21-18(25)13-24(2)20(28)14-26-12-16(11-22-26)23-19(27)15-29-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,27)
• InChIKey: WZWZGUBJIFPYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-{4-[2-(phenylsulfanyl)acetamido]pyrazol-1-yl}acetamide
• 别名: N-(1-{2-[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.537803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4738869
• LogD (pH = 7.4): 0.991624
• Log P: 1.0083207
• 摩尔折射率: 126.4697 cm^3
• 极化性: 43.257763 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.86
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 8