N,N-dimethyl-2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide

• ChemBase编号: 407004
• 分子式: C17H29N7O2S
• 平均质量: 395.52286
• 单一同位素质量: 395.2103442
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CN(CCn2c(ncc2)C)C)CCC1)N(C)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)S(=O)(=O)N(C)C)CCn1ccnc1C
• InChI: InChI=1S/C17H29N7O2S/c1-15-18-6-9-22(15)11-10-21(4)13-16-12-17-14-23(27(25,26)20(2)3)7-5-8-24(17)19-16/h6,9,12H,5,7-8,10-11,13-14H2,1-4H3
• InChIKey: QQNTWDYIWVSMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-sulfonamide
• 别名: N,N-dimethyl-2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6091475
• LogD (pH = 7.4): -1.4773425
• Log P: -1.0829703
• 摩尔折射率: 117.12 cm^3
• 极化性: 41.30705 Å^3
• 极化表面积: 79.5 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: 0
• Log P: -1.7
• LOG S: -0.93
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 5