N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 820662
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C15H23N7OS/c16-15-19-12(10-24-15)4-7-18-14(23)13-9-22(21-20-13)8-5-11-3-1-2-6-17-11/h9-11,17H,1-8H2,(H2,16,19)(H,18,23)
• InChIKey: OELAURBVDMTCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.748397
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.64889
• LogD (pH = 7.4): -2.1739562
• Log P: 0.47779047
• 摩尔折射率: 104.4954 cm^3
• 极化性: 34.97277 Å^3
• 极化表面积: 110.75 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: 3
• Log P: -0.6
• LOG S: -2.55
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 7