2-(3-chlorophenyl)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}acetamide

• ChemBase编号: 327599
• 分子式: C19H25ClN6O2
• 平均质量: 404.8938
• 单一同位素质量: 404.17275175
• SMILES: c1(nnn(c1)CCCNC(=O)Cc1cc(Cl)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN6O2/c1-24-8-10-25(11-9-24)19(28)17-14-26(23-22-17)7-3-6-21-18(27)13-15-4-2-5-16(20)12-15/h2,4-5,12,14H,3,6-11,13H2,1H3,(H,21,27)
• InChIKey: VORCYDOFJNSWRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.497678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07927849
• LogD (pH = 7.4): 1.0046276
• Log P: 1.0713995
• 摩尔折射率: 119.654 cm^3
• 极化性: 41.036907 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.57
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7