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

• ChemBase编号: 518501
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: n1n2c(cc1CN(CCN1CCCCCC1)C)CNCCC2
• Canonical SMILES: CN(Cc1cc2n(n1)CCCNC2)CCN1CCCCCC1
• InChI: InChI=1S/C17H31N5/c1-20(11-12-21-8-4-2-3-5-9-21)15-16-13-17-14-18-7-6-10-22(17)19-16/h13,18H,2-12,14-15H2,1H3
• InChIKey: IPEJRXWYUOWZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(azepan-1-yl)ethyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC传统名: [2-(azepan-1-yl)ethyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• 别名: 2-(1-azepanyl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1830373
• LogD (pH = 7.4): -2.3267493
• Log P: 1.1043386
• 摩尔折射率: 103.7659 cm^3
• 极化性: 35.963562 Å^3
• 极化表面积: 36.33 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: 1.17
• LOG S: -1.42
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 5