1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 363223
• 分子式: C25H24N2OS2
• 平均质量: 432.60086
• 单一同位素质量: 432.1330054
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)C(=O)CCc1sccc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cccs1
• InChI: InChI=1S/C25H24N2OS2/c1-29-18-10-8-17(9-11-18)25-24-21(20-6-2-3-7-22(20)26-24)14-15-27(25)23(28)13-12-19-5-4-16-30-19/h2-11,16,25-26H,12-15H2,1H3
• InChIKey: HNZUZEYHPWICCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 1-[4-(methylthio)phenyl]-2-[3-(2-thienyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 15.180314
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.8044357
• LogD (pH = 7.4): 5.8044357
• Log P: 5.8044357
• 摩尔折射率: 126.554 cm^3
• 极化性: 49.804893 Å^3
• 极化表面积: 36.1 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 1
• 质子供体: 1
• Log P: 4.49
• LOG S: -7.28
• 极化表面积: 36.1 Å^2