N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 773904
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1nc[nH]c1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N1CCNC(=O)C1Cc1c[nH]cn1
• InChI: InChI=1S/C18H20N6O2/c1-2-13-7-12(9-19)3-4-15(13)23-18(26)24-6-5-21-17(25)16(24)8-14-10-20-11-22-14/h3-4,7,10-11,16H,2,5-6,8H2,1H3,(H,20,22)(H,21,25)(H,23,26)
• InChIKey: PTBDLBBAVVZNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(4-cyano-2-ethylphenyl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.588186
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2162556
• LogD (pH = 7.4): 0.94823045
• Log P: 0.99848485
• 摩尔折射率: 97.0793 cm^3
• 极化性: 36.068924 Å^3
• 极化表面积: 113.91 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: 4
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.94
• 极化表面积: 113.91 Å^2
• 可自由旋转的化学键: 4