N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 640889
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(nnnc1C)c1cc(C(=O)NCC(n2nc(cc2C)C)C)ccc1
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)c1cccc(c1)n1nnnc1C)C)C
• InChI: InChI=1S/C17H21N7O/c1-11-8-12(2)23(20-11)13(3)10-18-17(25)15-6-5-7-16(9-15)24-14(4)19-21-22-24/h5-9,13H,10H2,1-4H3,(H,18,25)
• InChIKey: NDROCTBMOASKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.067148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1823494
• LogD (pH = 7.4): 1.1851034
• Log P: 1.1851387
• 摩尔折射率: 108.5611 cm^3
• 极化性: 35.71685 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.02
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5