2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 435058
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: n12nc(cc1CNCCC2)CNC(=O)COCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H21FN6O2/c19-12-2-3-15-16(6-12)23-17(22-15)10-27-11-18(26)21-8-13-7-14-9-20-4-1-5-25(14)24-13/h2-3,6-7,20H,1,4-5,8-11H2,(H,21,26)(H,22,23)
• InChIKey: QTGYJIJSSMRQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-[(5-fluoro-1H-benzimidazol-2-yl)methoxy]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.239275
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1121972
• LogD (pH = 7.4): -1.4116751
• Log P: -0.1535443
• 摩尔折射率: 107.8982 cm^3
• 极化性: 38.073715 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 6