5,8-difluoro-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 374287
• 分子式: C17H20F2N4
• 平均质量: 318.3643064
• 单一同位素质量: 318.1656031
• SMILES: n1n2c(cc1CN1Cc3c(CC1)c(ccc3F)F)CNCCC2
• Canonical SMILES: Fc1ccc(c2c1CN(CC2)Cc1nn2c(c1)CNCCC2)F
• InChI: InChI=1S/C17H20F2N4/c18-16-2-3-17(19)15-11-22(7-4-14(15)16)10-12-8-13-9-20-5-1-6-23(13)21-12/h2-3,8,20H,1,4-7,9-11H2
• InChIKey: KBPBXGIODOQFLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-difluoro-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5,8-difluoro-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(5,8-difluoro-3,4-dihydro-2(1H)-isoquinolinyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4761207
• LogD (pH = 7.4): 0.45859048
• Log P: 1.8405248
• 摩尔折射率: 97.3588 cm^3
• 极化性: 32.23515 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.5
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 2