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

• ChemBase编号: 372089
• 分子式: C17H23FN4O3S
• 平均质量: 382.4529232
• 单一同位素质量: 382.14748984
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)F
• InChI: InChI=1S/C17H23FN4O3S/c1-25-17-5-4-14(18)8-13(17)11-21-6-3-7-22-16(12-21)9-15(20-22)10-19-26(2,23)24/h4-5,8-9,19H,3,6-7,10-12H2,1-2H3
• InChIKey: DVWNULRSCVWYJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.19327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.673367
• LogD (pH = 7.4): 0.3275939
• Log P: 0.3815681
• 摩尔折射率: 108.5662 cm^3
• 极化性: 37.896873 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.45
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5