1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one

• ChemBase编号: 638781
• 分子式: C26H25N7OS
• 平均质量: 483.588
• 单一同位素质量: 483.18412946
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)C(C)C)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C26H25N7OS/c1-16(2)25-24-19(18-7-3-4-8-20(18)28-24)11-13-32(25)23(34)15-35-22-10-9-21-29-30-26(33(21)31-22)17-6-5-12-27-14-17/h3-10,12,14,16,25,28H,11,13,15H2,1-2H3
• InChIKey: ZUGDGWGXMBLYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 1-isopropyl-2-({[3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.284844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6077552
• LogD (pH = 7.4): 3.6164353
• Log P: 3.6165473
• 摩尔折射率: 160.1553 cm^3
• 极化性: 53.964764 Å^3
• 极化表面积: 92.07 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: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -7.29
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4