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

• ChemBase编号: 822538
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(ncc2)CC)CCC1)C
• Canonical SMILES: CCc1nccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-3-14-9-13(5-6-18-14)17(23)19-11-15-10-16-12-21(26(2,24)25)7-4-8-22(16)20-15/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,19,23)
• InChIKey: WCQSGHNLZLKMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6435136
• LogD (pH = 7.4): -0.6327722
• Log P: -0.6326333
• 摩尔折射率: 109.2772 cm^3
• 极化性: 37.964382 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: 0.21
• LOG S: -3.44
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4