1-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclopentyl)pyrrolidine

• ChemBase编号: 770421
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C(=O)(N1Cc2c([nH]cn2)CC1)C1(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H24N4O/c21-15(19-10-5-13-14(11-19)18-12-17-13)16(6-1-2-7-16)20-8-3-4-9-20/h12H,1-11H2,(H,17,18)
• InChIKey: YOILFXRKXLZOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclopentyl)pyrrolidine
• IUPAC传统名: 1-(1-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}cyclopentyl)pyrrolidine
• 别名: 5-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7799642
• LogD (pH = 7.4): -0.78078085
• Log P: 0.71587193
• 摩尔折射率: 82.025 cm^3
• 极化性: 31.628685 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.14
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2