methyl 4-{[(2-{5-oxo-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 322935
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CCn1ncnc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCn1cncn1
• InChI: InChI=1S/C19H25N5O3/c1-27-19(26)16-4-2-15(3-5-16)12-20-9-8-17-6-7-18(25)24(17)11-10-23-14-21-13-22-23/h2-5,13-14,17,20H,6-12H2,1H3
• InChIKey: BSLGCZQHZVYSHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{5-oxo-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{5-oxo-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{5-oxo-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4873686
• LogD (pH = 7.4): -1.3188685
• Log P: 0.6704015
• 摩尔折射率: 113.219 cm^3
• 极化性: 38.869213 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.06
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9