N-(pentan-3-yl)-N-(2-phenylethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 711738
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c2ncc(C(=O)N(CCc3ccccc3)C(CC)CC)cc2)cnnc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(nc1)n1cnnc1)CCc1ccccc1)CC
• InChI: InChI=1S/C21H25N5O/c1-3-19(4-2)26(13-12-17-8-6-5-7-9-17)21(27)18-10-11-20(22-14-18)25-15-23-24-16-25/h5-11,14-16,19H,3-4,12-13H2,1-2H3
• InChIKey: POYBBHURKKUPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pentan-3-yl)-N-(2-phenylethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(pentan-3-yl)-N-(2-phenylethyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(1-ethylpropyl)-N-(2-phenylethyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.28189
• LogD (pH = 7.4): 3.282293
• Log P: 3.2822983
• 摩尔折射率: 118.834 cm^3
• 极化性: 40.28425 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.61
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8