1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 636509
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H25FN4O/c22-18-4-2-16(3-5-18)17-8-12-25(13-9-17)21(27)7-6-19-14-20-15-23-10-1-11-26(20)24-19/h2-5,8,14,23H,1,6-7,9-13,15H2
• InChIKey: BKIMFQKTAXHZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-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): -1.2283505
• LogD (pH = 7.4): 0.39307556
• Log P: 1.6674855
• 摩尔折射率: 115.7817 cm^3
• 极化性: 39.506737 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4