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

• ChemBase编号: 840027
• 分子式: C20H27ClN6O3
• 平均质量: 434.91978
• 单一同位素质量: 434.18331643
• SMILES: c1(nnn(c1)CCCNC(=O)COc1c(cc(cc1)Cl)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C20H27ClN6O3/c1-15-12-16(21)4-5-18(15)30-14-19(28)22-6-3-7-27-13-17(23-24-27)20(29)26-10-8-25(2)9-11-26/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,22,28)
• InChIKey: SVNIRPUQTZIKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-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: 14.064616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11670666
• LogD (pH = 7.4): 1.2006127
• Log P: 1.2673845
• 摩尔折射率: 125.9354 cm^3
• 极化性: 43.505333 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.5
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 8