1-(4-fluorophenyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 654192
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)C1(CC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C20H20FN3O/c1-14-17(24-12-4-3-5-18(24)22-14)13-23(2)19(25)20(10-11-20)15-6-8-16(21)9-7-15/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: LHRBBQGBXZJPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9213313
• LogD (pH = 7.4): 2.569544
• Log P: 2.5915282
• 摩尔折射率: 95.4309 cm^3
• 极化性: 35.82287 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.94
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4