5-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 689977
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: C1(=C(C1C(=O)N1Cc2c([nH]cn2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H17N3O/c1-11-15(12-5-3-2-4-6-12)16(11)17(21)20-8-7-13-14(9-20)19-10-18-13/h2-6,10,16H,7-9H2,1H3,(H,18,19)
• InChIKey: PZYOCPVPDAECKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[(2-methyl-3-phenylcycloprop-2-en-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48155963
• LogD (pH = 7.4): 0.99619025
• Log P: 1.0128614
• 摩尔折射率: 81.7768 cm^3
• 极化性: 31.04568 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.65
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2