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

• ChemBase编号: 368225
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H28N6O/c1-15-5-3-6-18-20(15)24-21(23-18)16-7-11-27(12-8-16)22(29)19-13-17-14-26(2)9-4-10-28(17)25-19/h3,5-6,13,16H,4,7-12,14H2,1-2H3,(H,23,24)
• InChIKey: TVVRXEJVRMQDIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14281368
• LogD (pH = 7.4): 1.868562
• Log P: 2.0272279
• 摩尔折射率: 124.9664 cm^3
• 极化性: 44.053295 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.2
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2