N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 618135
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CCN(C)C)[nH]nnc1
• Canonical SMILES: CN(CCN(C(=O)c1cnn[nH]1)Cc1sccc1C)C
• InChI: InChI=1S/C13H19N5OS/c1-10-4-7-20-12(10)9-18(6-5-17(2)3)13(19)11-8-14-16-15-11/h4,7-8H,5-6,9H2,1-3H3,(H,14,15,16)
• InChIKey: QNPWJBXWVLEJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1233187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2398367
• LogD (pH = 7.4): -0.55926883
• Log P: -0.60415596
• 摩尔折射率: 81.4145 cm^3
• 极化性: 29.879452 Å^3
• 极化表面积: 65.12 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: 0.71
• LOG S: -1.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6