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

• ChemBase编号: 745695
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C19H23FN6O/c1-25(12-18-22-16-5-3-13(20)9-17(16)23-18)19(27)6-4-14-10-15-11-21-7-2-8-26(15)24-14/h3,5,9-10,21H,2,4,6-8,11-12H2,1H3,(H,22,23)
• InChIKey: MYYODMOPMHXVSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.070941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.454494
• LogD (pH = 7.4): -0.68564045
• Log P: 0.59113276
• 摩尔折射率: 111.1502 cm^3
• 极化性: 39.19861 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.36
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5