2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-6,7-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 627127
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(c2[nH]c3c(n2)ccc(c3C)C)c(n(nc1C)C(C)(C)C)C
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)ccc(c2C)C)C)C(C)(C)C
• InChI: InChI=1S/C18H24N4/c1-10-8-9-14-16(11(10)2)20-17(19-14)15-12(3)21-22(13(15)4)18(5,6)7/h8-9H,1-7H3,(H,19,20)
• InChIKey: HZMSNJNWDHTUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-6,7-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-4,5-dimethyl-3H-1,3-benzodiazole
• 别名: 2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-6,7-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.543488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.841591
• LogD (pH = 7.4): 4.1186895
• Log P: 4.123868
• 摩尔折射率: 112.6027 cm^3
• 极化性: 36.124275 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.86
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2