N'-(2,4-dimethylphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanediamide

• ChemBase编号: 652459
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n12c(nnc1CCC2)CNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H21N5O2/c1-11-5-6-13(12(2)8-11)19-17(24)9-16(23)18-10-15-21-20-14-4-3-7-22(14)15/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: QOVQZTGCCGMVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanediamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-(2,4-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.871212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83884853
• LogD (pH = 7.4): 0.8392164
• Log P: 0.8392225
• 摩尔折射率: 93.4097 cm^3
• 极化性: 33.824585 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.34
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5