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

• ChemBase编号: 849462
• 分子式: C21H29ClN6O3
• 平均质量: 448.94636
• 单一同位素质量: 448.1989665
• SMILES: c1(nnn(c1)CCN(C(=O)C(Oc1c(cc(cc1)Cl)C)C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCN(C(=O)C(Oc1ccc(cc1C)Cl)C)C
• InChI: InChI=1S/C21H29ClN6O3/c1-15-13-17(22)5-6-19(15)31-16(2)20(29)26(4)9-12-28-14-18(23-24-28)21(30)27-10-7-25(3)8-11-27/h5-6,13-14,16H,7-12H2,1-4H3
• InChIKey: XSPXTQIFXFNFDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.308836
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8496103
• LogD (pH = 7.4): 1.9331584
• Log P: 1.999865
• 摩尔折射率: 130.4606 cm^3
• 极化性: 45.336174 Å^3
• 极化表面积: 83.8 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: 7
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.53
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7