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

• ChemBase编号: 466110
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: c12n(nc(c1)CN1CCN(CCn3cncc3)CC1)CCCN(C2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)CN1CCN(CC1)CCn1cncc1
• InChI: InChI=1S/C18H29N7/c1-21-4-2-5-25-18(15-21)13-17(20-25)14-23-10-7-22(8-11-23)9-12-24-6-3-19-16-24/h3,6,13,16H,2,4-5,7-12,14-15H2,1H3
• InChIKey: LYRRGSWRPPTUDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.532547
• LogD (pH = 7.4): -2.1273682
• Log P: -0.07214629
• 摩尔折射率: 112.2891 cm^3
• 极化性: 38.598476 Å^3
• 极化表面积: 45.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.09
• LOG S: -1.08
• 极化表面积: 45.36 Å^2
• 可自由旋转的化学键: 5