methyl (2S)-1-[4-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 567665
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: N1(C(=O)c2ccc(c3ncn[nH]3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C15H16N4O3/c1-22-15(21)12-3-2-8-19(12)14(20)11-6-4-10(5-7-11)13-16-9-17-18-13/h4-7,9,12H,2-3,8H2,1H3,(H,16,17,18)/t12-/m0/s1
• InChIKey: PTRJVVUBQDTCEY-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[4-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[4-(2H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 8.247529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1544393
• LogD (pH = 7.4): 1.0991194
• Log P: 1.155304
• 摩尔折射率: 91.0329 cm^3
• 极化性: 30.474356 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.59
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3