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

• ChemBase编号: 720190
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccc(cc1)Cl)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H24ClN5O/c20-16-7-5-15(6-8-16)13-25-14-18(21-22-25)19(26)24-11-9-23(10-12-24)17-3-1-2-4-17/h5-8,14,17H,1-4,9-13H2
• InChIKey: CWQRTTWGGVLPDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1391182
• LogD (pH = 7.4): 2.8165367
• Log P: 3.234412
• 摩尔折射率: 113.6989 cm^3
• 极化性: 38.98182 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: 2.86
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4