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

• ChemBase编号: 589132
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(c1nccnc1C)C2
• Canonical SMILES: Cc1nccnc1N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H20N6O2S/c1-11-14(16-5-4-15-11)19-6-3-7-20-13(10-19)8-12(18-20)9-17-23(2,21)22/h4-5,8,17H,3,6-7,9-10H2,1-2H3
• InChIKey: JQLKFWJCSGNCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methylpyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[5-(3-methylpyrazin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
• 别名: N-{[5-(3-methylpyrazin-2-yl)-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: 10.192578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1465383
• LogD (pH = 7.4): -1.1469549
• Log P: -1.1463326
• 摩尔折射率: 98.3637 cm^3
• 极化性: 33.462727 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.36
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3