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

• ChemBase编号: 432554
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1n2c(cc1CN1CCN(C(=O)c3occc3)CC1)CNCCC2
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H23N5O2/c23-17(16-3-1-10-24-16)21-8-6-20(7-9-21)13-14-11-15-12-18-4-2-5-22(15)19-14/h1,3,10-11,18H,2,4-9,12-13H2
• InChIKey: NQUYOICQJOFASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• 别名: 2-{[4-(2-furoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2083015
• LogD (pH = 7.4): -1.4795814
• Log P: -0.22080572
• 摩尔折射率: 102.3865 cm^3
• 极化性: 34.540016 Å^3
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.35
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 3