3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 533318
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: c1(c2n(ccn2)CCC(=O)Nc2nccs2)c(nc[nH]1)C
• Canonical SMILES: O=C(Nc1nccs1)CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H14N6OS/c1-9-11(17-8-16-9)12-14-3-6-19(12)5-2-10(20)18-13-15-4-7-21-13/h3-4,6-8H,2,5H2,1H3,(H,16,17)(H,15,18,20)
• InChIKey: VORRCEUPRHOBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.749609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.042695705
• LogD (pH = 7.4): 0.51413673
• Log P: 0.5284641
• 摩尔折射率: 90.1779 cm^3
• 极化性: 30.133673 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.37
• LOG S: -2.58
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5