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

• ChemBase编号: 471212
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1nc(sc1)c1ccccc1)C)N
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H18N6OS/c1-22(14(23)8-7-13-19-16(17)21-20-13)9-12-10-24-15(18-12)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H3,17,19,20,21)
• InChIKey: NMLYHUQZIKVCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0193667
• LogD (pH = 7.4): 2.0156014
• Log P: 2.0516415
• 摩尔折射率: 104.6269 cm^3
• 极化性: 35.463596 Å^3
• 极化表面积: 100.79 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: 1.15
• LOG S: -2.68
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 6