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

• ChemBase编号: 516872
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCN(CCn3ncnc3)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N9O/c1-23-21-16(20-22-23)14-2-4-15(5-3-14)17(27)25-9-6-24(7-10-25)8-11-26-13-18-12-19-26/h2-5,12-13H,6-11H2,1H3
• InChIKey: GAFNRMZRJSVBGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.26393974
• LogD (pH = 7.4): 0.60859704
• Log P: 0.64596176
• 摩尔折射率: 135.7246 cm^3
• 极化性: 37.580193 Å^3
• 极化表面积: 97.86 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: 7
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.5
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 5