1-{3-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole

• ChemBase编号: 639486
• 分子式: C23H22ClFN4
• 平均质量: 408.8989832
• 单一同位素质量: 408.15170262
• SMILES: c12C(c3c(Cl)cccc3F)N(CCc1c1c([nH]2)cccc1)CCCn1nccc1
• Canonical SMILES: Fc1cccc(c1C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1)Cl
• InChI: InChI=1S/C23H22ClFN4/c24-18-7-3-8-19(25)21(18)23-22-17(16-6-1-2-9-20(16)27-22)10-15-28(23)12-5-14-29-13-4-11-26-29/h1-4,6-9,11,13,23,27H,5,10,12,14-15H2
• InChIKey: BNWBSGQMEWUIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole
• IUPAC传统名: 1-{3-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}pyrazole
• 别名: 1-(2-chloro-6-fluorophenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.26855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.353126
• LogD (pH = 7.4): 4.784308
• Log P: 4.793822
• 摩尔折射率: 126.0361 cm^3
• 极化性: 44.72675 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.9
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5