N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 519140
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)CC(NC(=O)c2c(c3nnn[nH]3)cccc2)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H24N6O2/c26-17-11-13(12-25(17)14-7-3-1-2-4-8-14)20-19(27)16-10-6-5-9-15(16)18-21-23-24-22-18/h5-6,9-10,13-14H,1-4,7-8,11-12H2,(H,20,27)(H,21,22,23,24)
• InChIKey: NRNSFECLWWEWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.134106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6266782
• LogD (pH = 7.4): 0.21315502
• Log P: 1.8156091
• 摩尔折射率: 113.1113 cm^3
• 极化性: 38.532993 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.24
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4