3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 531539
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1sc(cc1)C)CCN(C)C)N
• Canonical SMILES: CN(CCN(C(=O)CCc1n[nH]c(n1)N)Cc1ccc(s1)C)C
• InChI: InChI=1S/C15H24N6OS/c1-11-4-5-12(23-11)10-21(9-8-20(2)3)14(22)7-6-13-17-15(16)19-18-13/h4-5H,6-10H2,1-3H3,(H3,16,17,18,19)
• InChIKey: MMGLTXMRQPLWMG-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-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.158577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0688628
• LogD (pH = 7.4): 0.7106151
• Log P: 1.1270517
• 摩尔折射率: 94.8044 cm^3
• 极化性: 34.894093 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.76
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 8