N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 547699
• 分子式: C21H28N8O
• 平均质量: 408.50002
• 单一同位素质量: 408.23860756
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C21H28N8O/c30-21(20-15-28(26-25-20)14-13-27-10-5-2-6-11-27)24-19(18-7-3-1-4-8-18)9-12-29-17-22-16-23-29/h1,3-4,7-8,15-17,19H,2,5-6,9-14H2,(H,24,30)
• InChIKey: KFWOWLHXKBXGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.816557
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2072382
• LogD (pH = 7.4): 0.5272475
• Log P: 1.7366686
• 摩尔折射率: 138.3973 cm^3
• 极化性: 43.363018 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.03
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 9