1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine

• ChemBase编号: 399389
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1n2c(cc1CN1CCN(Cc3nc(on3)C)CC1)CNCCC2
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H25N7O/c1-13-18-16(20-24-13)12-22-7-5-21(6-8-22)11-14-9-15-10-17-3-2-4-23(15)19-14/h9,17H,2-8,10-12H2,1H3
• InChIKey: STHMSIRKPRQDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• 别名: 2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8137813
• LogD (pH = 7.4): -1.5180793
• Log P: -0.24179436
• 摩尔折射率: 104.234 cm^3
• 极化性: 35.070538 Å^3
• 极化表面积: 75.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.57
• LOG S: -0.58
• 极化表面积: 75.25 Å^2
• 可自由旋转的化学键: 4