2,5-dimethyl-3-{4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 427658
• 分子式: C24H25N7O
• 平均质量: 427.5016
• 单一同位素质量: 427.21205846
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C24H25N7O/c1-17-14-25-18(2)23(26-17)29-10-12-30(13-11-29)24(32)22-16-31(28-27-22)15-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,14,16H,10-13,15H2,1-2H3
• InChIKey: KIPQHQQLPJEGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-(4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.577551
• LogD (pH = 7.4): 2.5781083
• Log P: 2.5781155
• 摩尔折射率: 134.6123 cm^3
• 极化性: 47.064663 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -5.44
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4