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

• ChemBase编号: 386047
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cncnc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cncnc1)N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C16H19N7O2/c24-15(19-12-1-2-12)14-9-23(21-20-14)13-3-5-22(6-4-13)16(25)11-7-17-10-18-8-11/h7-10,12-13H,1-6H2,(H,19,24)
• InChIKey: GXSAWELSJVTXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(pyrimidine-5-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(pyrimidin-5-ylcarbonyl)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): -0.8696761
• LogD (pH = 7.4): -0.86968833
• Log P: -0.8696742
• 摩尔折射率: 101.1898 cm^3
• 极化性: 33.13538 Å^3
• 极化表面积: 105.9 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: 6
• 质子供体: 1
• Log P: -2.68
• LOG S: -0.71
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 4