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

• ChemBase编号: 768815
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Cc2cnccc2)CCC1)C
• Canonical SMILES: O=C(Cc1cccnc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)20-6-3-7-21-15(12-20)9-14(19-21)11-18-16(22)8-13-4-2-5-17-10-13/h2,4-5,9-10H,3,6-8,11-12H2,1H3,(H,18,22)
• InChIKey: NKORIJHJYDZCAC-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)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.485391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5654445
• LogD (pH = 7.4): -1.4855217
• Log P: -1.4843739
• 摩尔折射率: 104.1102 cm^3
• 极化性: 36.412605 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.6
• LOG S: -0.49
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4