N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 405556
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NCC1CN(CC1)C1CCCCCCC1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCC1CCN(C1)C1CCCCCCC1
• InChI: InChI=1S/C17H29N5O2/c23-16(10-15-19-17(24)21-20-15)18-11-13-8-9-22(12-13)14-6-4-2-1-3-5-7-14/h13-14H,1-12H2,(H,18,23)(H2,19,20,21,24)
• InChIKey: GFIBUZVIEAEGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• 别名: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.463264
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9251391
• LogD (pH = 7.4): -0.9472091
• Log P: 0.018223176
• 摩尔折射率: 92.0141 cm^3
• 极化性: 35.68543 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.46
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5