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

• ChemBase编号: 349511
• 分子式: C17H28N6O2S
• 平均质量: 380.50822
• 单一同位素质量: 380.19944517
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H28N6O2S/c1-3-4-6-17-18-10-15(20-17)12-22-7-5-8-23-16(13-22)9-14(21-23)11-19-26(2,24)25/h9-10,19H,3-8,11-13H2,1-2H3,(H,18,20)
• InChIKey: NRBAZZDSZYDHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-butyl-1H-imidazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(2-butyl-1H-imidazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(2-butyl-1H-imidazol-4-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: 10.193259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7641178
• LogD (pH = 7.4): -0.12507279
• Log P: 0.072277196
• 摩尔折射率: 112.5888 cm^3
• 极化性: 39.77529 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.55
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7