1-{2-[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 492129
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCO)CCn1c(=O)cccc1C
• Canonical SMILES: OCCn1nc(nc1CCn1c(C)cccc1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c1-14-5-4-8-19(27)24(14)10-9-18-22-20(23-25(18)11-12-26)16-13-21-17-7-3-2-6-15(16)17/h2-8,13,21,26H,9-12H2,1H3
• InChIKey: VMCVUYZTGZNDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(2-hydroxyethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]ethyl}-6-methylpyridin-2-one
• 别名: 1-{2-[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.240737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1639307
• LogD (pH = 7.4): 2.163939
• Log P: 2.1639397
• 摩尔折射率: 128.2675 cm^3
• 极化性: 40.69469 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 6