2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-3-carboxamide

• ChemBase编号: 665742
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(c1c(nccc1)O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H20N4O2/c1-14-20-11-13-23(14)12-9-17(15-6-3-2-4-7-15)22-19(25)16-8-5-10-21-18(16)24/h2-8,10-11,13,17H,9,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: IOXXGGFSSDMYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]pyridine-3-carboxamide
• 别名: 2-hydroxy-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 10.030398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6320823
• LogD (pH = 7.4): 2.3990576
• Log P: 2.6449735
• 摩尔折射率: 95.7 cm^3
• 极化性: 36.16307 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.33
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6