1-[(5-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 594573
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)c1[nH]c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C19H21N7O/c1-27-17-7-6-13(8-14(17)10-25-12-20-11-22-25)18-23-16-9-21-26(19(16)24-18)15-4-2-3-5-15/h6-9,11-12,15H,2-5,10H2,1H3,(H,23,24)
• InChIKey: SKQDJNZQEOTBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(5-{1-cyclopentyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 1-cyclopentyl-5-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.366491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3528507
• LogD (pH = 7.4): 2.3814647
• Log P: 2.3859913
• 摩尔折射率: 134.7421 cm^3
• 极化性: 39.245388 Å^3
• 极化表面积: 86.44 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.73
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5