1-(2-aminoethyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 475501
• 分子式: C14H17N9O
• 平均质量: 327.34448
• 单一同位素质量: 327.15560621
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C14H17N9O/c15-4-7-23-9-11(19-22-23)14(24)17-6-3-12-18-13(21-20-12)10-2-1-5-16-8-10/h1-2,5,8-9H,3-4,6-7,15H2,(H,17,24)(H,18,20,21)
• InChIKey: ONFDLHAGIYEOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.975616
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8461816
• LogD (pH = 7.4): -2.7361014
• Log P: -2.1431193
• 摩尔折射率: 109.626 cm^3
• 极化性: 32.866875 Å^3
• 极化表面积: 140.29 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: 7
• 质子供体: 3
• Log P: -1.59
• LOG S: -1.54
• 极化表面积: 140.29 Å^2
• 可自由旋转的化学键: 7