1-(2-aminoethyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 620190
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C14H17N7OS/c1-20(14(22)12-9-21(5-4-15)19-18-12)8-10-7-11(17-16-10)13-3-2-6-23-13/h2-3,6-7,9H,4-5,8,15H2,1H3,(H,16,17)
• InChIKey: BSVRDYRZAOCWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.684157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3340518
• LogD (pH = 7.4): -1.5062733
• Log P: 0.6659709
• 摩尔折射率: 99.5996 cm^3
• 极化性: 33.956978 Å^3
• 极化表面积: 105.72 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: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.96
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 6