1-tert-butyl-4-{1-butyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 615787
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c12c([nH]c(n1)c1c(n(nc1C)C(C)(C)C)C)c(nn2CCCC)C
• Canonical SMILES: CCCCn1nc(c2c1nc([nH]2)c1c(C)nn(c1C)C(C)(C)C)C
• InChI: InChI=1S/C18H28N6/c1-8-9-10-23-17-15(12(3)21-23)19-16(20-17)14-11(2)22-24(13(14)4)18(5,6)7/h8-10H2,1-7H3,(H,19,20)
• InChIKey: OOYXEJHZKOXKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{1-butyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-tert-butyl-4-{1-butyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5-dimethylpyrazole
• 别名: 1-butyl-5-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.6911955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9779122
• LogD (pH = 7.4): 2.9720511
• Log P: 2.9911675
• 摩尔折射率: 130.0909 cm^3
• 极化性: 37.731724 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.87
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5