2-{1-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]propyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 828243
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(n(nc1c1nc(sc1)C)CC)C(N1C(=O)c2c(C1)cccc2)CC
• Canonical SMILES: CCn1nc(nc1C(N1Cc2c(C1=O)cccc2)CC)c1csc(n1)C
• InChI: InChI=1S/C19H21N5OS/c1-4-16(23-10-13-8-6-7-9-14(13)19(23)25)18-21-17(22-24(18)5-2)15-11-26-12(3)20-15/h6-9,11,16H,4-5,10H2,1-3H3
• InChIKey: CNOOYOFZAFFZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]propyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{1-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]propyl}-3H-isoindol-1-one
• 别名: 2-{1-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]propyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.257247
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.473897
• LogD (pH = 7.4): 3.4739368
• Log P: 3.4739373
• 摩尔折射率: 123.9562 cm^3
• 极化性: 38.75656 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.87
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5