(3S)-1-({5-[(3-chloro-4-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoropyrrolidine

• ChemBase编号: 576570
• 分子式: C19H23ClF2N4
• 平均质量: 380.8625264
• 单一同位素质量: 380.15793088
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C2)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H23ClF2N4/c20-18-8-14(2-3-19(18)22)10-24-5-1-6-26-17(13-24)9-16(23-26)12-25-7-4-15(21)11-25/h2-3,8-9,15H,1,4-7,10-13H2/t15-/m0/s1
• InChIKey: MOTQVWIBSYPTSK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-({5-[(3-chloro-4-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoropyrrolidine
• IUPAC传统名: (3S)-1-({5-[(3-chloro-4-fluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoropyrrolidine
• 别名: 5-(3-chloro-4-fluorobenzyl)-2-{[(3S)-3-fluoro-1-pyrrolidinyl]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: 0
• LogD (pH = 5.5): 0.43511716
• LogD (pH = 7.4): 2.5152745
• Log P: 2.7942185
• 摩尔折射率: 111.0991 cm^3
• 极化性: 37.94169 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 1.62
• LOG S: -2.35
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4