2-[1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(propan-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 558193
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12c(nc(c3nc4c(n3C(C)C)cccc4)[nH]1)n(nc2C(C)C)C
• Canonical SMILES: CC(c1nn(c2c1[nH]c(n2)c1nc2c(n1C(C)C)cccc2)C)C
• InChI: InChI=1S/C18H22N6/c1-10(2)14-15-17(23(5)22-14)21-16(20-15)18-19-12-8-6-7-9-13(12)24(18)11(3)4/h6-11H,1-5H3,(H,20,21)
• InChIKey: HJGSMCMILNCIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-(propan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-isopropyl-2-{3-isopropyl-1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-benzodiazole
• 别名: 1-isopropyl-2-(3-isopropyl-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)-1H-benzimidazole

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.771955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7503903
• LogD (pH = 7.4): 3.6271284
• Log P: 3.7589016
• 摩尔折射率: 125.9085 cm^3
• 极化性: 37.373188 Å^3
• 极化表面积: 64.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.25
• LOG S: -6.29
• 极化表面积: 64.32 Å^2