N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 582514
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c2ncc(C(=O)NC(c3ccc(cc3)C(C)C)CCO)cc2)cnnc1
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)NC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C20H23N5O2/c1-14(2)15-3-5-16(6-4-15)18(9-10-26)24-20(27)17-7-8-19(21-11-17)25-12-22-23-13-25/h3-8,11-14,18,26H,9-10H2,1-2H3,(H,24,27)
• InChIKey: ZDSODHFNTSEGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[4-(propan-2-yl)phenyl]propyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[3-hydroxy-1-(4-isopropylphenyl)propyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.486829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6257514
• LogD (pH = 7.4): 1.6261619
• Log P: 1.6261672
• 摩尔折射率: 115.9856 cm^3
• 极化性: 38.988274 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.64
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7