1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 763478
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)C1CCN(c2cc(ncn2)CC)CC1)C(=O)NCC(C)C
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C18H27N7O/c1-4-14-9-17(21-12-20-14)24-7-5-15(6-8-24)25-11-16(22-23-25)18(26)19-10-13(2)3/h9,11-13,15H,4-8,10H2,1-3H3,(H,19,26)
• InChIKey: QVPSLSRGIBEKLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.680613
• LogD (pH = 7.4): 2.134879
• Log P: 2.1454794
• 摩尔折射率: 112.8115 cm^3
• 极化性: 37.443752 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.61
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6