3-(4-methoxyphenyl)-3-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide

• ChemBase编号: 628468
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12c(nnc1CCC2)CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C22H24N4O2/c1-28-18-11-9-17(10-12-18)19(16-6-3-2-4-7-16)14-22(27)23-15-21-25-24-20-8-5-13-26(20)21/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3,(H,23,27)
• InChIKey: IXOUMPALTGPZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-3-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-3-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methoxyphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.389791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0275357
• LogD (pH = 7.4): 2.0279045
• Log P: 2.0279098
• 摩尔折射率: 109.1356 cm^3
• 极化性: 41.174587 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.23
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6