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

• ChemBase编号: 688125
• 分子式: C16H27N9O2
• 平均质量: 377.44468
• 单一同位素质量: 377.22877115
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H27N9O2/c1-12(2)22(4)10-15-18-20-21-25(15)11-16(26)24-7-5-23(6-8-24)9-14-17-13(3)27-19-14/h12H,5-11H2,1-4H3
• InChIKey: ZWOCUZFPOLBWQF-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}ethanone
• 别名: N-methyl-N-{[1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1H-tetrazol-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.647354
• LogD (pH = 7.4): -0.6228092
• Log P: -0.56915486
• 摩尔折射率: 113.5021 cm^3
• 极化性: 37.59344 Å^3
• 极化表面积: 109.31 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: 9
• 质子供体: 0
• Log P: -0.26
• LOG S: -3.04
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 7