4-{5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 376800
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(nc(nn1c1cc(ncc1)C)C(C)C)C(n1cccc1)Cc1nc[nH]c1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C(n1cccc1)Cc1c[nH]cn1)C(C)C
• InChI: InChI=1S/C20H23N7/c1-14(2)19-24-20(27(25-19)17-6-7-22-15(3)10-17)18(26-8-4-5-9-26)11-16-12-21-13-23-16/h4-10,12-14,18H,11H2,1-3H3,(H,21,23)
• InChIKey: IZTHOOWOSXYCKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{5-[2-(1H-imidazol-4-yl)-1-(pyrrol-1-yl)ethyl]-3-isopropyl-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-{5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-3-isopropyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

理论计算性质

JChem

• Acid pKa: 14.178429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7885602
• LogD (pH = 7.4): 2.4369767
• Log P: 3.2056935
• 摩尔折射率: 104.9392 cm^3
• 极化性: 40.065517 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6