1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 765183
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)C)CCC1)C
• Canonical SMILES: CC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C14H20N6O/c1-11(21)20-6-3-4-12(8-20)14-17-16-13(18(14)2)9-19-7-5-15-10-19/h5,7,10,12H,3-4,6,8-9H2,1-2H3
• InChIKey: BXUAQUBPQXFTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5121329
• LogD (pH = 7.4): -1.0473713
• Log P: -0.98666185
• 摩尔折射率: 80.201 cm^3
• 极化性: 29.60184 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.11
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3