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

• ChemBase编号: 844067
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n12c(nnc1CCC2)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1nnc2n1CCC2)C
• InChI: InChI=1S/C17H23N5O/c1-12-6-4-7-13(10-12)16(21(2)3)17(23)18-11-15-20-19-14-8-5-9-22(14)15/h4,6-7,10,16H,5,8-9,11H2,1-3H3,(H,18,23)
• InChIKey: VHUPQOYEPCWXSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.018462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0292717
• LogD (pH = 7.4): 0.5458493
• Log P: 0.8271987
• 摩尔折射率: 91.534 cm^3
• 极化性: 34.196106 Å^3
• 极化表面积: 63.05 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: 0.38
• LOG S: -1.81
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5