N-(propan-2-yl)-1-{1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 315546
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)C1CCN(c2c(C(C)C)cncn2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)c1ncncc1C(C)C)C
• InChI: InChI=1S/C18H27N7O/c1-12(2)15-9-19-11-20-17(15)24-7-5-14(6-8-24)25-10-16(22-23-25)18(26)21-13(3)4/h9-14H,5-8H2,1-4H3,(H,21,26)
• InChIKey: UDIXYJPVEUKCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-{1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(5-isopropylpyrimidin-4-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-[1-(5-isopropylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9579659
• LogD (pH = 7.4): 2.0857272
• Log P: 2.0876625
• 摩尔折射率: 113.2071 cm^3
• 极化性: 37.444786 Å^3
• 极化表面积: 88.83 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: 0.76
• LOG S: -2.46
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5