2-(ethylsulfanyl)-1-{1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one

• ChemBase编号: 335650
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c12C(c3cn(nc3)C(C)C)N(C(=O)CSCC)CCc1c1c([nH]2)cccc1
• Canonical SMILES: CCSCC(=O)N1CCc2c(C1c1cnn(c1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H26N4OS/c1-4-27-13-19(26)24-10-9-17-16-7-5-6-8-18(16)23-20(17)21(24)15-11-22-25(12-15)14(2)3/h5-8,11-12,14,21,23H,4,9-10,13H2,1-3H3
• InChIKey: HWRQAJJBIUFKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-1-{1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-(ethylsulfanyl)-1-[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-[(ethylthio)acetyl]-1-(1-isopropyl-1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.052216
• LogD (pH = 7.4): 3.0522757
• Log P: 3.0522764
• 摩尔折射率: 122.7771 cm^3
• 极化性: 43.813866 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.61
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5