N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 751367
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC(C2CC2)c2nc(ccc2)C)cccc1
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C18H18N6O/c1-11-5-4-8-15(19-11)16(12-9-10-12)20-18(25)14-7-3-2-6-13(14)17-21-23-24-22-17/h2-8,12,16H,9-10H2,1H3,(H,20,25)(H,21,22,23,24)
• InChIKey: PLHFWQDVRYFILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.039255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7815811
• LogD (pH = 7.4): 0.43688884
• Log P: 1.0186635
• 摩尔折射率: 105.6076 cm^3
• 极化性: 35.59903 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 1.5
• LOG S: -1.62
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5