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

• ChemBase编号: 765942
• 分子式: C19H23FN6O2
• 平均质量: 386.4233232
• 单一同位素质量: 386.18665223
• SMILES: c12n(nc(c1)CN(Cc1nc3c([nH]1)cc(cc3)F)C)CCCN(C2)CC(=O)O
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1nn2c(c1)CN(CCC2)CC(=O)O
• InChI: InChI=1S/C19H23FN6O2/c1-24(11-18-21-16-4-3-13(20)7-17(16)22-18)9-14-8-15-10-25(12-19(27)28)5-2-6-26(15)23-14/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,22)(H,27,28)
• InChIKey: DJCBLVLYITVLNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1142547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1184716
• LogD (pH = 7.4): -1.8926897
• Log P: -1.8726393
• 摩尔折射率: 113.4496 cm^3
• 极化性: 40.042522 Å^3
• 极化表面积: 90.28 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: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -5.26
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 6