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

• ChemBase编号: 685131
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: n1n2c(cc1CN1CCN(CCn3cncc3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)CCn1cncc1
• InChI: InChI=1S/C17H27N7/c1-2-18-13-17-12-16(20-24(17)4-1)14-22-9-6-21(7-10-22)8-11-23-5-3-19-15-23/h3,5,12,15,18H,1-2,4,6-11,13-14H2
• InChIKey: DMRWJNHJZABSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)ethyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[2-(imidazol-1-yl)ethyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• 别名: 2-({4-[2-(1H-imidazol-1-yl)ethyl]-1-piperazinyl}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: 1
• LogD (pH = 5.5): -5.6496215
• LogD (pH = 7.4): -2.2471054
• Log P: -0.45519423
• 摩尔折射率: 106.9944 cm^3
• 极化性: 36.756664 Å^3
• 极化表面积: 54.15 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: 1
• Log P: -1.52
• LOG S: -0.61
• 极化表面积: 54.15 Å^2
• 可自由旋转的化学键: 5