4-(2-chloro-4-fluorophenyl)-5-(cyclopropylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 784258
• 分子式: C16H17ClFN3
• 平均质量: 305.7776832
• 单一同位素质量: 305.10950346
• SMILES: c12C(N(CC3CC3)CCc1[nH]cn2)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C1N(CCc2c1nc[nH]2)CC1CC1
• InChI: InChI=1S/C16H17ClFN3/c17-13-7-11(18)3-4-12(13)16-15-14(19-9-20-15)5-6-21(16)8-10-1-2-10/h3-4,7,9-10,16H,1-2,5-6,8H2,(H,19,20)
• InChIKey: FNTBGWVLEQZMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-fluorophenyl)-5-(cyclopropylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2-chloro-4-fluorophenyl)-5-(cyclopropylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(2-chloro-4-fluorophenyl)-5-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938548
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6322429
• LogD (pH = 7.4): 2.9435804
• Log P: 3.0725858
• 摩尔折射率: 81.6519 cm^3
• 极化性: 31.157755 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.25
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3