6-amino-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]hexan-1-one

• ChemBase编号: 850591
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c2nn3c(c2)CN(C(=O)CCCCCN)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: NCCCCCC(=O)N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H28N6O/c1-25-19-9-5-4-8-17(19)23-21(25)18-14-16-15-26(12-7-13-27(16)24-18)20(28)10-3-2-6-11-22/h4-5,8-9,14H,2-3,6-7,10-13,15,22H2,1H3
• InChIKey: LENDGOQXUZAFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]hexan-1-one
• IUPAC传统名: 6-amino-1-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]hexan-1-one
• 别名: 6-[2-(1-methyl-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-6-oxohexan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2450762
• LogD (pH = 7.4): -0.8152682
• Log P: 1.7890692
• 摩尔折射率: 131.1021 cm^3
• 极化性: 43.927025 Å^3
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.68
• 极化表面积: 81.97 Å^2
• 可自由旋转的化学键: 6