4-{2-[(3-cyclohexyl-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: 480295
• 分子式: C27H34N6
• 平均质量: 442.59906
• 单一同位素质量: 442.28449512
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(n1ncc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C27H34N6/c1-18(2)33-17-21(15-29-33)27-26-23(22-10-6-7-11-24(22)30-26)12-13-32(27)16-20-14-28-31-25(20)19-8-4-3-5-9-19/h6-7,10-11,14-15,17-19,27,30H,3-5,8-9,12-13,16H2,1-2H3,(H,28,31)
• InChIKey: CUXFXCYNHLUNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-cyclohexyl-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: 4-{2-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-isopropylpyrazole
• 别名: 2-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(1-isopropyl-1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 14.769126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8729086
• LogD (pH = 7.4): 5.2253222
• Log P: 5.232307
• 摩尔折射率: 145.3216 cm^3
• 极化性: 52.133087 Å^3
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.97
• LOG S: -6.17
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 4