N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 225132
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: c1(sc(nc1C)c1ccncc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1sc(nc1C)c1ccncc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4OS/c1-13-18(26-20(24-13)14-6-9-21-10-7-14)19(25)22-11-8-15-12-23-17-5-3-2-4-16(15)17/h2-7,9-10,12,23H,8,11H2,1H3,(H,22,25)
• InChIKey: PAEIOIFFIRAWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carboxamide

登记号

• PubChem SID: 164281042
• PubChem CID: 56723700

理论计算性质

• Acid pKa: 14.081627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8868074
• LogD (pH = 7.4): 2.889129
• Log P: 2.8891587
• 摩尔折射率: 113.0159 cm^3
• 极化性: 40.57826 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds