5-tert-butyl-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,3-benzodiazole

• ChemBase编号: 601700
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1(nc(cc1C)C)CCc1nc2c([nH]1)ccc(c2)C(C)(C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1nc2c([nH]1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C18H24N4/c1-12-10-13(2)22(21-12)9-8-17-19-15-7-6-14(18(3,4)5)11-16(15)20-17/h6-7,10-11H,8-9H2,1-5H3,(H,19,20)
• InChIKey: QFVCFPZWXDWWHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.601174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.804232
• LogD (pH = 7.4): 3.5640445
• Log P: 3.598004
• 摩尔折射率: 100.918 cm^3
• 极化性: 35.41531 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.7
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4