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

• ChemBase编号: 855860
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C17H26N6O2S/c1-21(2)17-6-5-14(10-18-17)12-22-7-4-8-23-16(13-22)9-15(20-23)11-19-26(3,24)25/h5-6,9-10,19H,4,7-8,11-13H2,1-3H3
• InChIKey: NTPSQLZTGJGRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide
• 别名: N-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-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: 10.194096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1756303
• LogD (pH = 7.4): -0.4499636
• Log P: -0.11863362
• 摩尔折射率: 114.4718 cm^3
• 极化性: 39.589447 Å^3
• 极化表面积: 83.36 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: -0.66
• LOG S: -1.7
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5