(3R)-1-({5-[(2,3-difluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylpiperazine

• ChemBase编号: 729573
• 分子式: C20H27F2N5
• 平均质量: 375.4586864
• 单一同位素质量: 375.22345233
• SMILES: c12n(nc(c1)CN1C[C@H](NCC1)C)CCCN(C2)Cc1c(c(F)ccc1)F
• Canonical SMILES: C[C@H]1NCCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H27F2N5/c1-15-11-26(9-6-23-15)13-17-10-18-14-25(7-3-8-27(18)24-17)12-16-4-2-5-19(21)20(16)22/h2,4-5,10,15,23H,3,6-9,11-14H2,1H3/t15-/m1/s1
• InChIKey: HCQNNILHMZAAMI-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({5-[(2,3-difluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylpiperazine
• IUPAC传统名: (3R)-1-({5-[(2,3-difluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methylpiperazine
• 别名: 5-(2,3-difluorobenzyl)-2-{[(3R)-3-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.834805
• LogD (pH = 7.4): -0.060125936
• Log P: 2.0643308
• 摩尔折射率: 114.5181 cm^3
• 极化性: 39.340126 Å^3
• 极化表面积: 36.33 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.95
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 4