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

• ChemBase编号: 834613
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-25-18-7-4-6-15(10-18)13-21-8-5-9-22-17(14-21)11-16(20-22)12-19-26(2,23)24/h4,6-7,10-11,19H,3,5,8-9,12-14H2,1-2H3
• InChIKey: ABOWHOBVVTYDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-ethoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(3-ethoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-{[5-(3-ethoxybenzyl)-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: 10.194102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3559179
• LogD (pH = 7.4): 0.2635811
• Log P: 0.5956741
• 摩尔折射率: 113.0984 cm^3
• 极化性: 40.014458 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.59
• LOG S: -1.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6