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

• ChemBase编号: 630230
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n12c(nnc1CCC2)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(NCc1nnc2n1CCC2)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-6-7-12(2)17(13(11)3)23-10-16(22)18-9-15-20-19-14-5-4-8-21(14)15/h6-7H,4-5,8-10H2,1-3H3,(H,18,22)
• InChIKey: DDGVAPUZLOVPDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.777631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5426431
• LogD (pH = 7.4): 1.5430108
• Log P: 1.5430171
• 摩尔折射率: 89.7916 cm^3
• 极化性: 33.212223 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.06
• LOG S: -2.4
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5