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

• ChemBase编号: 446960
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(n(c(nn1)C1CN(CC(=O)N)CCC1)C)Cn1nccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C14H21N7O/c1-19-13(10-21-7-3-5-16-21)17-18-14(19)11-4-2-6-20(8-11)9-12(15)22/h3,5,7,11H,2,4,6,8-10H2,1H3,(H2,15,22)
• InChIKey: YHAQTVGOOOBNHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.739181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6427488
• LogD (pH = 7.4): -1.3414447
• Log P: -1.2198615
• 摩尔折射率: 94.8885 cm^3
• 极化性: 31.050344 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.06
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5