1-(3-phenylpropyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 597438
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-14(16-9-10-19-13-20-16)21-18(25)17-12-24(23-22-17)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,21,25)
• InChIKey: MZGPREYBIAXYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(3-phenylpropyl)-N-[1-(pyrimidin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-phenylpropyl)-N-[1-(4-pyrimidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.662621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.389276
• LogD (pH = 7.4): 2.3892772
• Log P: 2.3892987
• 摩尔折射率: 106.1387 cm^3
• 极化性: 35.559204 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.7
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7