2-{5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 519197
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: c1(c2nn3c(c2)CN(Cc2[nH]c(nc2C)CC)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H27N7/c1-4-21-23-15(2)19(24-21)14-28-10-7-11-29-16(13-28)12-18(26-29)22-25-17-8-5-6-9-20(17)27(22)3/h5-6,8-9,12H,4,7,10-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: UVFMRGWSAPFUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{5-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-methyl-1,3-benzodiazole
• 别名: 5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(1-methyl-1H-benzimidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 14.463163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.038143385
• LogD (pH = 7.4): 2.2838614
• Log P: 2.5524683
• 摩尔折射率: 135.9188 cm^3
• 极化性: 45.217724 Å^3
• 极化表面积: 67.56 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.45
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 4