benzyl 3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-1-carboxylate

• ChemBase编号: 449252
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nnn(c1)C1CN(C(=O)OCc2ccccc2)CC1)c1nccs1
• Canonical SMILES: O=C(N1CCC(C1)n1nnc(c1)c1nccs1)OCc1ccccc1
• InChI: InChI=1S/C17H17N5O2S/c23-17(24-12-13-4-2-1-3-5-13)21-8-6-14(10-21)22-11-15(19-20-22)16-18-7-9-25-16/h1-5,7,9,11,14H,6,8,10,12H2
• InChIKey: YXLOITWWMYLUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]pyrrolidine-1-carboxylate
• 别名: benzyl 3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6271224
• LogD (pH = 7.4): 2.6271482
• Log P: 2.6271484
• 摩尔折射率: 114.3495 cm^3
• 极化性: 36.180218 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.19
• LOG S: -3.66
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5