1-cyclopentyl-5-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 548207
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(=O)C1)C1CCCC1)c1ccccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H22N6O2/c25-17-10-13(12-23(17)14-6-4-5-7-14)18(26)19-11-16-20-21-22-24(16)15-8-2-1-3-9-15/h1-3,8-9,13-14H,4-7,10-12H2,(H,19,26)
• InChIKey: LMVPRJSTWUZMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.181303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6292178
• LogD (pH = 7.4): 0.6292173
• Log P: 0.629218
• 摩尔折射率: 97.2471 cm^3
• 极化性: 36.897488 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.99
• LOG S: -2.63
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5