5-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 327571
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(n(ccn1)CCCn1nc(cc1C)C)c1cnc(N(C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CCCn1ccnc1c1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H24N6/c1-14-12-15(2)24(21-14)10-5-9-23-11-8-19-18(23)16-6-7-17(20-13-16)22(3)4/h6-8,11-13H,5,9-10H2,1-4H3
• InChIKey: ULQHFJKVAVDXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{1-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-2-yl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5149678
• LogD (pH = 7.4): 2.187336
• Log P: 2.2085233
• 摩尔折射率: 119.1953 cm^3
• 极化性: 36.621895 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.97
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6