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

• ChemBase编号: 486718
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(CC1CC(OCC1)(C)C)CCC2
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-22(2)13-16(8-11-28-22)14-26-9-5-10-27-17(15-26)12-20(25-27)21-23-18-6-3-4-7-19(18)24-21/h3-4,6-7,12,16H,5,8-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: KOYGXNSUGSJABA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.219994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37017527
• LogD (pH = 7.4): 2.1558511
• Log P: 2.9667559
• 摩尔折射率: 132.2686 cm^3
• 极化性: 44.538208 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.76
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3