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

• ChemBase编号: 616807
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CCC(n3cnnc3)CC2)c(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C17H21N9O/c1-12-3-4-13(16-21-23-24(2)22-16)9-15(12)20-17(27)25-7-5-14(6-8-25)26-10-18-19-11-26/h3-4,9-11,14H,5-8H2,1-2H3,(H,20,27)
• InChIKey: JAGXBUJLLWSEFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9848203
• LogD (pH = 7.4): 0.98507786
• Log P: 0.98508173
• 摩尔折射率: 126.5992 cm^3
• 极化性: 37.410263 Å^3
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.45
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 3