3-(propoxymethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 327928
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(nnnc1)c1ccc(NC(=O)N2CC(CC2)COCCC)cc1
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H22N6O2/c1-2-9-24-11-13-7-8-21(10-13)16(23)18-14-3-5-15(6-4-14)22-12-17-19-20-22/h3-6,12-13H,2,7-11H2,1H3,(H,18,23)
• InChIKey: FANJDKHLGFMCRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2602923
• LogD (pH = 7.4): 1.2602923
• Log P: 1.2602924
• 摩尔折射率: 94.1923 cm^3
• 极化性: 34.547813 Å^3
• 极化表面积: 85.17 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: 0.7
• LOG S: -2.21
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6