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

• ChemBase编号: 517080
• 分子式: C27H28N6
• 平均质量: 436.55142
• 单一同位素质量: 436.23754493
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: CC(n1ncc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C27H28N6/c1-19(2)32-18-21(15-29-32)27-26-24(23-10-6-7-11-25(23)30-26)12-13-31(27)16-20-14-28-33(17-20)22-8-4-3-5-9-22/h3-11,14-15,17-19,27,30H,12-13,16H2,1-2H3
• InChIKey: XYUKLSIWEKGFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-isopropyl-4-{2-[(1-phenylpyrazol-4-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyrazole
• 别名: 1-(1-isopropyl-1H-pyrazol-4-yl)-2-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 4.5032635
• LogD (pH = 7.4): 4.764477
• Log P: 4.769069
• 摩尔折射率: 144.2022 cm^3
• 极化性: 52.20947 Å^3
• 极化表面积: 54.67 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: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -7.01
• 极化表面积: 54.67 Å^2
• 可自由旋转的化学键: 4