1-[(2-chlorophenyl)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 725223
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H20ClN5O/c18-15-6-2-1-4-13(15)10-23-12-16(19-20-23)17(24)22-9-8-21-7-3-5-14(21)11-22/h1-2,4,6,12,14H,3,5,7-11H2
• InChIKey: XIQRZRVAKVJOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2,3-triazole
• 别名: 2-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43309343
• LogD (pH = 7.4): 1.3334749
• Log P: 2.3452747
• 摩尔折射率: 104.4969 cm^3
• 极化性: 35.31679 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3