4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

• ChemBase编号: 429126
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCCC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)NCCC
• InChI: InChI=1S/C16H26N8O/c1-3-7-18-16(25)22-8-5-13(6-9-22)15-21-20-14(24(15)4-2)10-23-12-17-11-19-23/h11-13H,3-10H2,1-2H3,(H,18,25)
• InChIKey: MXTQNFSOIYYQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.134164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38053215
• LogD (pH = 7.4): -0.3801707
• Log P: -0.38016608
• 摩尔折射率: 108.1756 cm^3
• 极化性: 35.396744 Å^3
• 极化表面积: 93.76 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: 1
• Log P: 0.37
• LOG S: -2.04
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6