2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 380654
• 分子式: C17H25N7O2S
• 平均质量: 391.4911
• 单一同位素质量: 391.17904408
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C17H25N7O2S/c1-13(2)21(3)11-15-18-19-20-24(15)12-16(25)22-6-8-23(9-7-22)17(26)14-5-4-10-27-14/h4-5,10,13H,6-9,11-12H2,1-3H3
• InChIKey: POWZDKOKOCNFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
• 别名: N-methyl-N-[(1-{2-oxo-2-[4-(2-thienylcarbonyl)-1-piperazinyl]ethyl}-1H-tetrazol-5-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9548713
• LogD (pH = 7.4): 0.046765897
• Log P: 0.100120455
• 摩尔折射率: 116.1536 cm^3
• 极化性: 38.851276 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.68
• LOG S: -0.17
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5