1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one

• ChemBase编号: 773512
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c12n(nc(c1)CN(Cc1ccc(F)cc1)C)CCCN(C(=O)CCOC)C2
• Canonical SMILES: COCCC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-23(13-16-4-6-17(21)7-5-16)14-18-12-19-15-24(20(26)8-11-27-2)9-3-10-25(19)22-18/h4-7,12H,3,8-11,13-15H2,1-2H3
• InChIKey: IUPJUGUHJGYKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
• 别名: (4-fluorobenzyl){[5-(3-methoxypropanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04388259
• LogD (pH = 7.4): 1.2399964
• Log P: 1.3307678
• 摩尔折射率: 114.5515 cm^3
• 极化性: 39.349438 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.07
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7