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

• ChemBase编号: 639849
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1ccc(c2nn(nn2)C)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C17H21N7O/c1-11-9-12(2)24(20-11)13(3)10-18-17(25)15-7-5-14(6-8-15)16-19-22-23(4)21-16/h5-9,13H,10H2,1-4H3,(H,18,25)
• InChIKey: KXBGTRNJZBPSEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1038756
• LogD (pH = 7.4): 2.106629
• Log P: 2.1066642
• 摩尔折射率: 129.7637 cm^3
• 极化性: 35.717358 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: 2.0
• LOG S: -3.38
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5