3-(2-fluorophenyl)-1-methyl-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1H-pyrazole

• ChemBase编号: 700489
• 分子式: C22H21FN4
• 平均质量: 360.4273432
• 单一同位素质量: 360.17502491
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCc2c(C1)[nH]c1c2cccc1)c1ccccc1F
• InChI: InChI=1S/C22H21FN4/c1-26-12-15(22(25-26)18-7-2-4-8-19(18)23)13-27-11-10-17-16-6-3-5-9-20(16)24-21(17)14-27/h2-9,12,24H,10-11,13-14H2,1H3
• InChIKey: SMZIPBCGFYFNJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.44792
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4033422
• LogD (pH = 7.4): 4.2651153
• Log P: 4.301405
• 摩尔折射率: 117.3709 cm^3
• 极化性: 42.434345 Å^3
• 极化表面积: 36.85 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.27
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3