1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 503799
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1sc(cc1)C)C(CO)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C(CO)CC)Cc1ccc(s1)C
• InChI: InChI=1S/C15H23N5O2S/c1-3-12(10-21)20(8-13-5-4-11(2)23-13)15(22)14-9-19(7-6-16)18-17-14/h4-5,9,12,21H,3,6-8,10,16H2,1-2H3
• InChIKey: XPSQDYGBYYFDPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5606964
• LogD (pH = 7.4): -0.7329515
• Log P: 1.4392997
• 摩尔折射率: 101.5619 cm^3
• 极化性: 34.128017 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.16
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 8