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

• ChemBase编号: 757681
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)NCCC)CCC1)C
• Canonical SMILES: CCCNC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H25N7O/c1-3-6-18-16(24)23-8-4-5-13(10-23)15-20-19-14(21(15)2)11-22-9-7-17-12-22/h7,9,12-13H,3-6,8,10-11H2,1-2H3,(H,18,24)
• InChIKey: KWYPRKSIGAVTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7426722
• LogD (pH = 7.4): -0.27791038
• Log P: -0.21720095
• 摩尔折射率: 93.047 cm^3
• 极化性: 34.42035 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.08
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5