4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 588497
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: CC(n1ncc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C26H28N4O2/c1-17(2)30-16-19(14-27-30)26-25-21(20-5-3-4-6-22(20)28-25)9-10-29(26)15-18-7-8-23-24(13-18)32-12-11-31-23/h3-8,13-14,16-17,26,28H,9-12,15H2,1-2H3
• InChIKey: ZSLGAJXANWPEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1-isopropylpyrazole
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8956857
• LogD (pH = 7.4): 4.1909566
• Log P: 4.196383
• 摩尔折射率: 136.7979 cm^3
• 极化性: 49.37574 Å^3
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.84
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 3