4-(furan-2-ylmethyl)-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 541862
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CCN(Cc3occc3)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H21N7O2/c1-23-21-17(20-22-23)14-4-6-15(7-5-14)19-18(26)25-10-8-24(9-11-25)13-16-3-2-12-27-16/h2-7,12H,8-11,13H2,1H3,(H,19,26)
• InChIKey: CPYCMSRRBXPPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-2-ylmethyl)-N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-furylmethyl)-N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.723757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3855217
• LogD (pH = 7.4): 2.287251
• Log P: 2.3277762
• 摩尔折射率: 125.0229 cm^3
• 极化性: 38.07874 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4