2-ethyl-4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-1-(propan-2-yl)piperazine

• ChemBase编号: 654545
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CC(N(CC2)C(C)C)CC)cc1
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C19H28N6O/c1-5-18-13-23(10-11-24(18)14(2)3)19(26)17-8-6-16(7-9-17)12-25-15(4)20-21-22-25/h6-9,14,18H,5,10-13H2,1-4H3
• InChIKey: OHEHJTZESHFCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-{4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]benzoyl}piperazine
• 别名: 2-ethyl-1-isopropyl-4-{4-[(5-methyl-1H-tetrazol-1-yl)methyl]benzoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39690676
• LogD (pH = 7.4): 1.3657718
• Log P: 2.057842
• 摩尔折射率: 115.62 cm^3
• 极化性: 38.71436 Å^3
• 极化表面积: 67.15 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: 0.95
• LOG S: -2.61
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5