4-(1-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyrimidine

• ChemBase编号: 513618
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nc(cc1C)C)C(c1ncncc1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1c(ncn1C(c1ccncn1)C)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-16-13-17(2)28(26-16)12-10-21-22(19-7-5-4-6-8-19)25-15-27(21)18(3)20-9-11-23-14-24-20/h4-9,11,13-15,18H,10,12H2,1-3H3
• InChIKey: AGBKJDPWAAEWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyrimidine
• IUPAC传统名: 4-(1-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}ethyl)pyrimidine
• 别名: 4-(1-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5170538
• LogD (pH = 7.4): 3.0109112
• Log P: 3.0259519
• 摩尔折射率: 121.9224 cm^3
• 极化性: 42.96956 Å^3
• 极化表面积: 61.42 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: 1.93
• LOG S: -3.56
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6