3-cyclopropyl-5-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole

• ChemBase编号: 331056
• 分子式: C24H20F2N4O
• 平均质量: 418.4386064
• 单一同位素质量: 418.16051772
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)C3CC3)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C1CC1)F
• InChI: InChI=1S/C24H20F2N4O/c25-14-7-8-18(26)17(11-14)23-22-16(15-3-1-2-4-19(15)27-22)9-10-30(23)24(31)21-12-20(28-29-21)13-5-6-13/h1-4,7-8,11-13,23,27H,5-6,9-10H2,(H,28,29)
• InChIKey: IRHGBFHKBLAKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-cyclopropyl-5-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazole
• 别名: 2-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1-(2,5-difluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 9.672129
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2592425
• LogD (pH = 7.4): 4.2570996
• Log P: 4.2593584
• 摩尔折射率: 114.0872 cm^3
• 极化性: 43.183506 Å^3
• 极化表面积: 64.78 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: 4.36
• LOG S: -7.08
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3