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

• ChemBase编号: 649384
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C15H24N6O2S/c1-3-20-8-5-16-15(20)12-19-6-4-7-21-14(11-19)9-13(18-21)10-17-24(2,22)23/h5,8-9,17H,3-4,6-7,10-12H2,1-2H3
• InChIKey: DQXUPMAAHKFYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-ethyl-1H-imidazol-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-[(1-ethylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(1-ethyl-1H-imidazol-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: 10.19335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3594236
• LogD (pH = 7.4): -1.1599171
• Log P: -1.0682821
• 摩尔折射率: 103.8137 cm^3
• 极化性: 36.105217 Å^3
• 极化表面积: 85.05 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: -0.84
• LOG S: -1.35
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5