N-cyclopropyl-1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 596090
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(nnn(c1)C1CCN(c2c(c(ncn2)C)C)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1ncnc(c1C)C)NC1CC1
• InChI: InChI=1S/C17H23N7O/c1-11-12(2)18-10-19-16(11)23-7-5-14(6-8-23)24-9-15(21-22-24)17(25)20-13-3-4-13/h9-10,13-14H,3-8H2,1-2H3,(H,20,25)
• InChIKey: GFFPBWYEMMDWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70474714
• LogD (pH = 7.4): 1.1686509
• Log P: 1.1796263
• 摩尔折射率: 106.6928 cm^3
• 极化性: 34.81918 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.85
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4