2-methyl-5-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole

• ChemBase编号: 838465
• 分子式: C23H23N3S
• 平均质量: 373.51382
• 单一同位素质量: 373.16126875
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1sc(nc1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N3S/c1-15-7-3-4-8-18(15)23-22-20(19-9-5-6-10-21(19)25-22)11-12-26(23)14-17-13-24-16(2)27-17/h3-10,13,23,25H,11-12,14H2,1-2H3
• InChIKey: ZFZJTJQRCPZIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-methyl-5-{[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• 别名: 1-(2-methylphenyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.271341
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8381479
• LogD (pH = 7.4): 4.8542166
• Log P: 4.9097257
• 摩尔折射率: 112.2441 cm^3
• 极化性: 44.151875 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.54
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3