2-{4-[3-methyl-1-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethan-1-ol

• ChemBase编号: 755461
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c12c([nH]c(n1)c1ccc(cc1)OCCO)c(nn2C(CC)CC)C
• Canonical SMILES: OCCOc1ccc(cc1)c1[nH]c2c(n1)n(nc2C)C(CC)CC
• InChI: InChI=1S/C18H24N4O2/c1-4-14(5-2)22-18-16(12(3)21-22)19-17(20-18)13-6-8-15(9-7-13)24-11-10-23/h6-9,14,23H,4-5,10-11H2,1-3H3,(H,19,20)
• InChIKey: SBKXHRSIIYGTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-methyl-1-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{4-[3-methyl-1-(pentan-3-yl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethanol
• 别名: 2-{4-[1-(1-ethylpropyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 9.253436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7898006
• LogD (pH = 7.4): 2.8194072
• Log P: 2.8251717
• 摩尔折射率: 114.738 cm^3
• 极化性: 36.917282 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.86
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7