benzyl 3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzamido]pyrrolidine-1-carboxylate

• ChemBase编号: 723119
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC2CN(C(=O)OCc3ccccc3)CC2)cccc1
• Canonical SMILES: O=C(N1CCC(C1)NC(=O)c1ccccc1c1[nH]nnn1)OCc1ccccc1
• InChI: InChI=1S/C20H20N6O3/c27-19(17-9-5-4-8-16(17)18-22-24-25-23-18)21-15-10-11-26(12-15)20(28)29-13-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,21,27)(H,22,23,24,25)
• InChIKey: RFCBTTFBMKKTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzamido]pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-[2-(1H-1,2,3,4-tetrazol-5-yl)benzamido]pyrrolidine-1-carboxylate
• 别名: benzyl 3-{[2-(1H-tetrazol-5-yl)benzoyl]amino}pyrrolidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 4.1341143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6767015
• LogD (pH = 7.4): 0.26317328
• Log P: 1.8656272
• 摩尔折射率: 118.4884 cm^3
• 极化性: 40.3418 Å^3
• 极化表面积: 113.1 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: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.16
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 6