2-(4-{1-[(3-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 716146
• 分子式: C19H25ClN6O2
• 平均质量: 404.8938
• 单一同位素质量: 404.17275175
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H25ClN6O2/c1-14(2)21-18(27)13-24-6-8-25(9-7-24)19(28)17-12-26(23-22-17)11-15-4-3-5-16(20)10-15/h3-5,10,12,14H,6-9,11,13H2,1-2H3,(H,21,27)
• InChIKey: NKTHHALEECCUNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.918119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3222482
• LogD (pH = 7.4): 1.5441017
• Log P: 1.5478098
• 摩尔折射率: 119.2566 cm^3
• 极化性: 40.9601 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5