[(3-chlorophenyl)methyl](methyl){2-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 428969
• 分子式: C18H25ClN6O
• 平均质量: 376.8837
• 单一同位素质量: 376.17783713
• SMILES: c1(nnn(c1)CCN(Cc1cc(Cl)ccc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN(Cc1cccc(c1)Cl)CCn1nnc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H25ClN6O/c1-22-6-9-24(10-7-22)18(26)17-14-25(21-20-17)11-8-23(2)13-15-4-3-5-16(19)12-15/h3-5,12,14H,6-11,13H2,1-2H3
• InChIKey: JANPBOICRFLKCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7963561
• LogD (pH = 7.4): 1.0578029
• Log P: 1.8983546
• 摩尔折射率: 115.3048 cm^3
• 极化性: 39.39601 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 2.94
• LOG S: -1.12
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6