N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 595566
• 分子式: C14H18N6O3S
• 平均质量: 350.39612
• 单一同位素质量: 350.11610947
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2nccnc2)CCC1)C
• Canonical SMILES: O=C(c1cnccn1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H18N6O3S/c1-24(22,23)19-5-2-6-20-12(10-19)7-11(18-20)8-17-14(21)13-9-15-3-4-16-13/h3-4,7,9H,2,5-6,8,10H2,1H3,(H,17,21)
• InChIKey: YQALPKIIEIDPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrazine-2-carboxamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.329926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2963898
• LogD (pH = 7.4): -2.2963622
• Log P: -2.2963614
• 摩尔折射率: 97.5299 cm^3
• 极化性: 33.54089 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.24
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 3