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

• ChemBase编号: 400932
• 分子式: C17H21N9O2
• 平均质量: 383.40774
• 单一同位素质量: 383.18182096
• SMILES: n1c(nnn1C)c1ccc(NC(=O)N2CCN(Cc3nc(on3)C)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H21N9O2/c1-12-18-15(22-28-12)11-25-7-9-26(10-8-25)17(27)19-14-5-3-13(4-6-14)16-20-23-24(2)21-16/h3-6H,7-11H2,1-2H3,(H,19,27)
• InChIKey: GDVDEWGKWPPXBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carboxamide
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7528377
• LogD (pH = 7.4): 1.7756486
• Log P: 1.7759494
• 摩尔折射率: 127.1995 cm^3
• 极化性: 38.14203 Å^3
• 极化表面积: 118.1 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: 8
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.38
• 极化表面积: 118.1 Å^2
• 可自由旋转的化学键: 4