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

• ChemBase编号: 630946
• 分子式: C24H26N4S
• 平均质量: 402.55504
• 单一同位素质量: 402.18781785
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)CCCn1nccc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C24H26N4S/c1-29-19-10-8-18(9-11-19)24-23-21(20-6-2-3-7-22(20)26-23)12-17-27(24)14-5-16-28-15-4-13-25-28/h2-4,6-11,13,15,24,26H,5,12,14,16-17H2,1H3
• InChIKey: SEGSOUASLVHTGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27193
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.332907
• LogD (pH = 7.4): 4.572844
• Log P: 4.675292
• 摩尔折射率: 133.7738 cm^3
• 极化性: 48.172615 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.15
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5