6-(5-fluoro-2-methoxyphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 329915
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(c2c(ccc(c2)F)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc(cc1c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C)F
• InChI: InChI=1S/C22H25FN4O2/c1-15(2)21-24-10-12-27(21)11-4-9-25-22(28)16-5-7-19(26-14-16)18-13-17(23)6-8-20(18)29-3/h5-8,10,12-15H,4,9,11H2,1-3H3,(H,25,28)
• InChIKey: HOCIZVAMUFYOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-fluoro-2-methoxyphenyl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(5-fluoro-2-methoxyphenyl)-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(5-fluoro-2-methoxyphenyl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.854306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2098114
• LogD (pH = 7.4): 3.0232964
• Log P: 3.1814697
• 摩尔折射率: 109.768 cm^3
• 极化性: 42.764294 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.61
• LOG S: -4.32
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8