3-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(propan-2-yl)pyrrolidine

• ChemBase编号: 496158
• 分子式: C20H26F2N4
• 平均质量: 360.4440464
• 单一同位素质量: 360.21255329
• SMILES: c1(nc2c([nH]1)CCN(C2)CC1CN(CC1)C(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)CC1CCN(C1)C(C)C
• InChI: InChI=1S/C20H26F2N4/c1-13(2)26-8-5-14(11-26)10-25-7-6-18-19(12-25)24-20(23-18)16-4-3-15(21)9-17(16)22/h3-4,9,13-14H,5-8,10-12H2,1-2H3,(H,23,24)
• InChIKey: PVANZKOGBOQMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(propan-2-yl)pyrrolidine
• IUPAC传统名: 3-{[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-isopropylpyrrolidine
• 别名: 2-(2,4-difluorophenyl)-5-[(1-isopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.802301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4822512
• LogD (pH = 7.4): 0.15487835
• Log P: 2.674199
• 摩尔折射率: 110.6019 cm^3
• 极化性: 38.489067 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.32
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4