N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 448476
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: n1(c2ncc(C(=O)NCC(COc3cc(OC)ccc3)O)cc2)cnnc1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1ccc(nc1)n1cnnc1)O
• InChI: InChI=1S/C18H19N5O4/c1-26-15-3-2-4-16(7-15)27-10-14(24)9-20-18(25)13-5-6-17(19-8-13)23-11-21-22-12-23/h2-8,11-12,14,24H,9-10H2,1H3,(H,20,25)
• InChIKey: RRDGKUDHJVRBKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896679
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.08268599
• LogD (pH = 7.4): 0.08309812
• Log P: 0.08310351
• 摩尔折射率: 109.3322 cm^3
• 极化性: 36.803123 Å^3
• 极化表面积: 111.39 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: 7
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.37
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 8