dimethyl[1-(3-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethyl]amine

• ChemBase编号: 563672
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1nc(cn1CCn1c(ncc1)c1cc(C(N(C)C)C)ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)c1nccn1CCn1nnc(c1)C)C)C
• InChI: InChI=1S/C18H24N6/c1-14-13-24(21-20-14)11-10-23-9-8-19-18(23)17-7-5-6-16(12-17)15(2)22(3)4/h5-9,12-13,15H,10-11H2,1-4H3
• InChIKey: MXLYQGFHFFMNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{1-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]imidazol-2-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(3-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3861991
• LogD (pH = 7.4): 0.54850477
• Log P: 2.4412692
• 摩尔折射率: 117.9135 cm^3
• 极化性: 37.11498 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.07
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6