1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 524007
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H25N7O/c1-24-10-8-21-19(24)16-25-11-13-26(14-12-25)20(28)18-15-27(23-22-18)9-7-17-5-3-2-4-6-17/h2-6,8,10,15H,7,9,11-14,16H2,1H3
• InChIKey: YDOFWEVVTOSHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8789959
• LogD (pH = 7.4): 1.4476016
• Log P: 1.4671723
• 摩尔折射率: 119.027 cm^3
• 极化性: 40.405773 Å^3
• 极化表面积: 72.08 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: 7
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.83
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6