4-{2-[(2-fluoro-4-methoxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 421146
• 分子式: C25H27FN4O
• 平均质量: 418.5064832
• 单一同位素质量: 418.21688972
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCc2c(C1c1cnn(c1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27FN4O/c1-16(2)30-15-18(13-27-30)25-24-21(20-6-4-5-7-23(20)28-24)10-11-29(25)14-17-8-9-19(31-3)12-22(17)26/h4-9,12-13,15-16,25,28H,10-11,14H2,1-3H3
• InChIKey: RNHXNUDSLCTLPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5460553
• LogD (pH = 7.4): 4.6665077
• Log P: 4.668281
• 摩尔折射率: 132.5201 cm^3
• 极化性: 47.21814 Å^3
• 极化表面积: 46.08 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.75
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3