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

• ChemBase编号: 639100
• 分子式: C16H19N9O
• 平均质量: 353.38176
• 单一同位素质量: 353.17125627
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CCC(n3cnnc3)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C16H19N9O/c1-12-20-21-22-25(12)15-4-2-3-13(9-15)19-16(26)23-7-5-14(6-8-23)24-10-17-18-11-24/h2-4,9-11,14H,5-8H2,1H3,(H,19,26)
• InChIKey: QWVFVZSZOZPPBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.152466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5603733
• LogD (pH = 7.4): -0.56011534
• Log P: -0.5601113
• 摩尔折射率: 100.3554 cm^3
• 极化性: 35.652626 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: -0.5
• LOG S: -2.66
• 极化表面积: 106.65 Å^2
• 可自由旋转的化学键: 3