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

• ChemBase编号: 642411
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCCC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C17H27N7O/c1-3-8-18-17(25)22-11-6-14(7-12-22)16-21-20-15(24(16)4-2)13-23-10-5-9-19-23/h5,9-10,14H,3-4,6-8,11-13H2,1-2H3,(H,18,25)
• InChIKey: XMCPGFPSXZLCRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.135118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3060719
• LogD (pH = 7.4): 0.30635
• Log P: 0.30635357
• 摩尔折射率: 109.0015 cm^3
• 极化性: 36.248447 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.91
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6