1-cyclopentyl-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 666703
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-16-6-2-3-7-17(16)14-25-15-19(21-22-25)20(26)24-12-10-23(11-13-24)18-8-4-5-9-18/h2-3,6-7,15,18H,4-5,8-14H2,1H3
• InChIKey: NOTWKWZTAGPYPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0484982
• LogD (pH = 7.4): 2.7259154
• Log P: 3.1437888
• 摩尔折射率: 113.9353 cm^3
• 极化性: 38.86399 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4