2-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-5-fluoro-3-methyl-1H-indole

• ChemBase编号: 572659
• 分子式: C19H21FN4
• 平均质量: 324.3952432
• 单一同位素质量: 324.17502491
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C(c2c([nH]cn2)CC1)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1C1CC1)nc[nH]2
• InChI: InChI=1S/C19H21FN4/c1-11-14-8-13(20)4-5-15(14)23-17(11)9-24-7-6-16-18(22-10-21-16)19(24)12-2-3-12/h4-5,8,10,12,19,23H,2-3,6-7,9H2,1H3,(H,21,22)
• InChIKey: WOCWAYOUHABOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-5-fluoro-3-methyl-1H-indole
• IUPAC传统名: 2-({4-cyclopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-5-fluoro-3-methyl-1H-indole
• 别名: 4-cyclopropyl-5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.996811
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7039495
• LogD (pH = 7.4): 2.8951077
• Log P: 3.0007257
• 摩尔折射率: 92.8523 cm^3
• 极化性: 36.228672 Å^3
• 极化表面积: 47.71 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: 2
• Log P: 2.5
• LOG S: -2.69
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3