2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 517708
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1n(nnc1c1ccccc1)CC(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: O=C(Cn1nnc(n1)c1ccccc1)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C17H24N6O/c1-13(2)22-9-8-14(11-22)10-18-16(24)12-23-20-17(19-21-23)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,18,24)
• InChIKey: HLGSHKPEWYEEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.410468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5100328
• LogD (pH = 7.4): -0.19110967
• Log P: 2.0038612
• 摩尔折射率: 116.1764 cm^3
• 极化性: 36.08023 Å^3
• 极化表面积: 75.94 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: 1.59
• LOG S: -2.95
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6