3-{[5-({1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 843779
• 分子式: C25H29N5OS
• 平均质量: 447.59566
• 单一同位素质量: 447.20928157
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)Cc1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H29N5OS/c1-29-16-26-28-25(29)32-22-12-11-18(31-22)15-30-14-13-20-19-9-5-6-10-21(19)27-23(20)24(30)17-7-3-2-4-8-17/h5-6,9-12,16-17,24,27H,2-4,7-8,13-15H2,1H3
• InChIKey: YFJFOZZLRDEAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-({1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[5-({1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-1,2,4-triazole
• 别名: 1-cyclohexyl-2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 里宾斯基五规则: false
• Acid pKa: 16.368721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4809725
• LogD (pH = 7.4): 4.8785267
• Log P: 5.039109
• 摩尔折射率: 130.7714 cm^3
• 极化性: 50.76051 Å^3
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.98
• LOG S: -6.54
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5