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

• ChemBase编号: 426899
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C19H28N4O2S/c1-16(17-7-4-3-5-8-17)9-12-22-10-6-11-23-19(15-22)13-18(21-23)14-20-26(2,24)25/h3-5,7-8,13,16,20H,6,9-12,14-15H2,1-2H3
• InChIKey: JRLSFCGALUVGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-phenylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[5-(3-phenylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• 别名: N-{[5-(3-phenylbutyl)-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: 10.198236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2135001
• LogD (pH = 7.4): 0.559951
• Log P: 1.4167864
• 摩尔折射率: 115.7912 cm^3
• 极化性: 41.09069 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6