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

• ChemBase编号: 726297
• 分子式: C16H21N9O2
• 平均质量: 371.39704
• 单一同位素质量: 371.18182096
• SMILES: c1(n(c(nn1)C1CN(Cc2nc(no2)C(=O)N)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1onc(n1)C(=O)N)Cn1cccn1
• InChI: InChI=1S/C16H21N9O2/c1-23-12(9-25-7-3-5-18-25)20-21-16(23)11-4-2-6-24(8-11)10-13-19-15(14(17)26)22-27-13/h3,5,7,11H,2,4,6,8-10H2,1H3,(H2,17,26)
• InChIKey: SSMXBOJOXGFLCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183402
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8725469
• LogD (pH = 7.4): -0.8790997
• Log P: -0.8270167
• 摩尔折射率: 110.2767 cm^3
• 极化性: 35.657154 Å^3
• 极化表面积: 133.78 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: 8
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.65
• 极化表面积: 133.78 Å^2
• 可自由旋转的化学键: 6