N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 459387
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1ncnn1C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCc1ncnn1C
• InChI: InChI=1S/C15H24N8O/c1-22-14(18-11-19-22)5-8-17-15(24)13-10-23(21-20-13)9-6-12-4-2-3-7-16-12/h10-12,16H,2-9H2,1H3,(H,17,24)
• InChIKey: YVORNIQTJFITED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 极化性: 33.739574 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.747775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.371027
• LogD (pH = 7.4): -2.954239
• Log P: -0.30337793
• 摩尔折射率: 113.04 cm^3

Provided by Chembridge

• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.82