N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 532306
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC(Cc2ncccc2C)C)cc1
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H20N6O/c1-13-4-3-9-19-17(13)10-14(2)21-18(25)16-7-5-15(6-8-16)11-24-12-20-22-23-24/h3-9,12,14H,10-11H2,1-2H3,(H,21,25)
• InChIKey: LOJBSRWTTBKSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.1200485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7775002
• LogD (pH = 7.4): 1.9048673
• Log P: 1.9067829
• 摩尔折射率: 108.2152 cm^3
• 极化性: 35.56909 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.75
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6