N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 335240
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: n1c(n(nc1C)CCCNC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C13H19N5OS/c1-9-15-10(2)18(17-9)6-4-5-14-13(19)7-12-8-20-11(3)16-12/h8H,4-7H2,1-3H3,(H,14,19)
• InChIKey: IIERQGSYAQTXBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5276592
• LogD (pH = 7.4): 0.5299522
• Log P: 0.52998155
• 摩尔折射率: 89.4586 cm^3
• 极化性: 29.383892 Å^3
• 极化表面积: 72.7 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: 1
• Log P: -0.63
• LOG S: -2.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6