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

• ChemBase编号: 579674
• 分子式: C22H29ClN6O2
• 平均质量: 444.95766
• 单一同位素质量: 444.20405188
• SMILES: c1(nnn(c1)CCCNC(=O)C1(c2ccc(cc2)Cl)CCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN6O2/c1-27-12-14-28(15-13-27)20(30)19-16-29(26-25-19)11-3-10-24-21(31)22(8-2-9-22)17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-15H2,1H3,(H,24,31)
• InChIKey: ZFOLPBSDSMUAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0005648
• LogD (pH = 7.4): 2.084471
• Log P: 2.1512427
• 摩尔折射率: 131.5283 cm^3
• 极化性: 45.81834 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: 2.93
• LOG S: -4.56
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7