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

• ChemBase编号: 631454
• 分子式: C16H19FN4
• 平均质量: 286.3472632
• 单一同位素质量: 286.15937485
• SMILES: c12c([nH]cn1)CCN(C2)C1CN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCC(C1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H19FN4/c17-12-1-3-13(4-2-12)20-7-5-14(9-20)21-8-6-15-16(10-21)19-11-18-15/h1-4,11,14H,5-10H2,(H,18,19)
• InChIKey: GHZPSVSLSKMBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrrolidine
• IUPAC传统名: 1-(4-fluorophenyl)-3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrrolidine
• 别名: 5-[1-(4-fluorophenyl)pyrrolidin-3-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37248862
• LogD (pH = 7.4): 1.2758685
• Log P: 1.6095011
• 摩尔折射率: 81.6314 cm^3
• 极化性: 30.411812 Å^3
• 极化表面积: 35.16 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: 1.34
• LOG S: -1.43
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2