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

• ChemBase编号: 692661
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N(CC(=O)NCc1n2c(nn1)CCC2)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C16H21N5O3S/c1-12-5-7-13(8-6-12)21(25(2,23)24)11-16(22)17-10-15-19-18-14-4-3-9-20(14)15/h5-8H,3-4,9-11H2,1-2H3,(H,17,22)
• InChIKey: ZVBYJJNQANHEFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.639733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72971314
• LogD (pH = 7.4): -0.7293461
• Log P: -0.7293391
• 摩尔折射率: 94.8259 cm^3
• 极化性: 36.211193 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.86
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5