N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 316139
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CC(NC(=O)c2cc3nn[nH]c3cc2)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H23N5O2/c24-17-10-13(11-23(17)14-5-3-1-2-4-6-14)19-18(25)12-7-8-15-16(9-12)21-22-20-15/h7-9,13-14H,1-6,10-11H2,(H,19,25)(H,20,21,22)
• InChIKey: JNBTWLFZKASZGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.214928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8622682
• LogD (pH = 7.4): 1.8028284
• Log P: 1.8630854
• 摩尔折射率: 93.7492 cm^3
• 极化性: 36.61746 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3