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

• ChemBase编号: 563010
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C2)Cc1c2c(non2)ccc1
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1cccc2c1non2
• InChI: InChI=1S/C19H23FN6O/c20-15-5-8-25(11-15)12-16-9-17-13-24(6-2-7-26(17)21-16)10-14-3-1-4-18-19(14)23-27-22-18/h1,3-4,9,15H,2,5-8,10-13H2/t15-/m0/s1
• InChIKey: QVASGIYJQHUGAA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-2,1,3-benzoxadiazole
• IUPAC传统名: 4-[(2-{[(3S)-3-fluoropyrrolidin-1-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-2,1,3-benzoxadiazole
• 别名: 5-(2,1,3-benzoxadiazol-4-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0147039
• LogD (pH = 7.4): 1.0918498
• Log P: 1.3974947
• 摩尔折射率: 112.1547 cm^3
• 极化性: 38.987083 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.49
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 4