N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 832389
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1noc(c1)C1CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1noc(c1)C1CC1
• InChI: InChI=1S/C16H22N6O2/c23-16(18-8-13-6-15(24-20-13)12-3-4-12)14-10-22(21-19-14)9-11-2-1-5-17-7-11/h6,10-12,17H,1-5,7-9H2,(H,18,23)
• InChIKey: PZDYOWKMSKJKFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.494992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8108385
• LogD (pH = 7.4): -2.338362
• Log P: 0.22641182
• 摩尔折射率: 99.6726 cm^3
• 极化性: 33.07895 Å^3
• 极化表面积: 97.87 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: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.59
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6