1-(2-aminoethyl)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 640309
• 分子式: C14H22N6OS
• 平均质量: 322.42908
• 单一同位素质量: 322.15758035
• SMILES: c1(nnn(c1)CCN)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C14H22N6OS/c1-10-4-7-22-13(10)12(19(2)3)8-16-14(21)11-9-20(6-5-15)18-17-11/h4,7,9,12H,5-6,8,15H2,1-3H3,(H,16,21)
• InChIKey: OBWKPZMTGWWGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.708973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.782819
• LogD (pH = 7.4): -2.1817856
• Log P: 0.9126004
• 摩尔折射率: 99.1043 cm^3
• 极化性: 33.165344 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.61
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7