N-(3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide

• ChemBase编号: 458424
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCNC(=O)C)CC1)C)Cn1ncnc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C16H24N8O2/c1-12(25)18-6-3-15(26)23-7-4-13(5-8-23)16-21-20-14(22(16)2)9-24-11-17-10-19-24/h10-11,13H,3-9H2,1-2H3,(H,18,25)
• InChIKey: GQMWTABHLCLSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• IUPAC传统名: N-(3-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• 别名: N-(3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.300771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3750794
• LogD (pH = 7.4): -2.37471
• Log P: -2.3747053
• 摩尔折射率: 108.0839 cm^3
• 极化性: 35.522125 Å^3
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.25
• LOG S: -1.22
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 6