N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-propylpyrrolidine-1-carboxamide

• ChemBase编号: 680342
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2C(CCC2)CCC)cc1
• Canonical SMILES: CCCC1CCCN1C(=O)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C16H22N6O/c1-3-5-14-6-4-11-21(14)16(23)17-13-7-9-15(10-8-13)22-12(2)18-19-20-22/h7-10,14H,3-6,11H2,1-2H3,(H,17,23)
• InChIKey: PKIFICYKXDXMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-propylpyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-2-propylpyrrolidine-1-carboxamide
• 别名: N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-2-propylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.358356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2747152
• LogD (pH = 7.4): 2.2747154
• Log P: 2.2747154
• 摩尔折射率: 91.8515 cm^3
• 极化性: 33.75887 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4