5-[5-(furan-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-propyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 451898
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(c2c([nH]cn2)CC1)C1=CCCN(C1)CCC)C(=O)c1occc1
• Canonical SMILES: CCCN1CCC=C(C1)C1N(CCc2c1nc[nH]2)C(=O)c1ccco1
• InChI: InChI=1S/C19H24N4O2/c1-2-8-22-9-3-5-14(12-22)18-17-15(20-13-21-17)7-10-23(18)19(24)16-6-4-11-25-16/h4-6,11,13,18H,2-3,7-10,12H2,1H3,(H,20,21)
• InChIKey: GMNYWDIEZMAXRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(furan-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-propyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 3-[5-(furan-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-propyl-5,6-dihydro-2H-pyridine
• 别名: 5-(2-furoyl)-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.336346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8103188
• LogD (pH = 7.4): 0.15326993
• Log P: 1.1571232
• 摩尔折射率: 97.5694 cm^3
• 极化性: 36.526962 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.14
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4