butyl 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase编号: 459105
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CN1Cc3n(cnc3)CCC1)CCN(C(=O)OCCCC)C2
• Canonical SMILES: CCCCOC(=O)N1CCn2c(C1)cc(n2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H28N6O2/c1-2-3-9-27-19(26)23-7-8-25-17(14-23)10-16(21-25)12-22-5-4-6-24-15-20-11-18(24)13-22/h10-11,15H,2-9,12-14H2,1H3
• InChIKey: CUSWFOJSGGBROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC传统名: butyl 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• 别名: butyl 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8697484
• LogD (pH = 7.4): 0.7563342
• Log P: 0.922047
• 摩尔折射率: 114.4395 cm^3
• 极化性: 39.38727 Å^3
• 极化表面积: 68.42 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: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.13
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6