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

• ChemBase编号: 536077
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H25N5O2S/c1-3-14-5-6-15(18-10-14)12-21-7-4-8-22-17(13-21)9-16(20-22)11-19-25(2,23)24/h5-6,9-10,19H,3-4,7-8,11-13H2,1-2H3
• InChIKey: NNRSFBAXVVLVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-ethylpyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(5-ethylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(5-ethylpyridin-2-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: 10.193503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3136218
• LogD (pH = 7.4): 0.06658246
• Log P: 0.21832694
• 摩尔折射率: 108.8497 cm^3
• 极化性: 38.36369 Å^3
• 极化表面积: 80.12 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: -0.35
• LOG S: -0.55
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5