5-(2,3-dihydro-1H-indene-1-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 476805
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: N1(C(=O)C2c3c(CC2)cccc3)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H17N3O/c20-16(13-6-5-11-3-1-2-4-12(11)13)19-8-7-14-15(9-19)18-10-17-14/h1-4,10,13H,5-9H2,(H,17,18)
• InChIKey: DDNHVNSPGSUMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-indene-1-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2,3-dihydro-1H-indene-1-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,3-dihydro-1H-inden-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7314448
• LogD (pH = 7.4): 1.2460773
• Log P: 1.2627485
• 摩尔折射率: 77.1374 cm^3
• 极化性: 29.367504 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1