6-(1-methyl-1H-pyrazol-4-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 614065
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(cn(nc1)C)c1ncc(C(=O)NCCCn2c(ncc2)C(C)C)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H24N6O/c1-14(2)18-20-8-10-25(18)9-4-7-21-19(26)15-5-6-17(22-11-15)16-12-23-24(3)13-16/h5-6,8,10-14H,4,7,9H2,1-3H3,(H,21,26)
• InChIKey: ZTQFCIGMRHZVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-pyrazol-4-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(1-methyl-1H-pyrazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.827834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6525506
• LogD (pH = 7.4): 1.4661245
• Log P: 1.624299
• 摩尔折射率: 111.9918 cm^3
• 极化性: 39.167137 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.62
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7