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

• ChemBase编号: 471644
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n2c(cc1CN1CCN(c3c(OCC)cccc3)CC1)CNCCC2
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H29N5O/c1-2-26-20-7-4-3-6-19(20)24-12-10-23(11-13-24)16-17-14-18-15-21-8-5-9-25(18)22-17/h3-4,6-7,14,21H,2,5,8-13,15-16H2,1H3
• InChIKey: MQCDQRPTZBNJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC传统名: 1-(2-ethoxyphenyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• 别名: 2-{[4-(2-ethoxyphenyl)-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): -1.8798815
• LogD (pH = 7.4): 0.44784114
• Log P: 1.7281357
• 摩尔折射率: 116.7642 cm^3
• 极化性: 40.31573 Å^3
• 极化表面积: 45.56 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.92
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 5