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

• ChemBase编号: 388103
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c1(nnn(c1)CC(c1c(ccs1)C)N(C)C)c1n(ccn1)C
• Canonical SMILES: CN(C(c1sccc1C)Cn1nnc(c1)c1nccn1C)C
• InChI: InChI=1S/C15H20N6S/c1-11-5-8-22-14(11)13(19(2)3)10-21-9-12(17-18-21)15-16-6-7-20(15)4/h5-9,13H,10H2,1-4H3
• InChIKey: CWZUFGZXYGQAAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18830934
• LogD (pH = 7.4): 1.619349
• Log P: 2.765244
• 摩尔折射率: 110.1325 cm^3
• 极化性: 33.934063 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.52
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5