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

• ChemBase编号: 643010
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n2c(cc1CN1CCN(CC1)CCOc1ccccc1)CNCCC2
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H29N5O/c1-2-5-20(6-3-1)26-14-13-23-9-11-24(12-10-23)17-18-15-19-16-21-7-4-8-25(19)22-18/h1-3,5-6,15,21H,4,7-14,16-17H2
• InChIKey: QDOWMFGEZXDHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• 别名: 2-{[4-(2-phenoxyethyl)-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): -3.644295
• LogD (pH = 7.4): -0.35885718
• Log P: 1.2819284
• 摩尔折射率: 115.6061 cm^3
• 极化性: 40.70684 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.97
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 6