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

• ChemBase编号: 617024
• 分子式: C24H22N6OS
• 平均质量: 442.53608
• 单一同位素质量: 442.15758035
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H22N6OS/c1-29-15-26-28-24(29)32-21-10-9-16(31-21)14-30-13-11-18-17-6-2-3-7-19(17)27-22(18)23(30)20-8-4-5-12-25-20/h2-10,12,15,23,27H,11,13-14H2,1H3
• InChIKey: YYDHMYUADKWFQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6145523
• LogD (pH = 7.4): 3.6646104
• Log P: 3.6652877
• 摩尔折射率: 127.035 cm^3
• 极化性: 49.126213 Å^3
• 极化表面积: 75.77 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: 2.49
• LOG S: -6.18
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5