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

• ChemBase编号: 353204
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1(c[nH]c2c1cccc2)c1ncc(C(=O)NCCCn2c(ncc2)C(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1c[nH]c2c1cccc2)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C23H25N5O/c1-16(2)22-24-11-13-28(22)12-5-10-25-23(29)17-8-9-21(26-14-17)19-15-27-20-7-4-3-6-18(19)20/h3-4,6-9,11,13-16,27H,5,10,12H2,1-2H3,(H,25,29)
• InChIKey: XGOPBLPWQGSULH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.323229
• LogD (pH = 7.4): 3.1370237
• Log P: 3.2952008
• 摩尔折射率: 114.1749 cm^3
• 极化性: 45.856415 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.4
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7