4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide

• ChemBase编号: 491205
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n12c(nnc1CCC2)CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H20N6O2/c1-11-4-5-12(9-13(11)22-8-6-18-17(22)25)16(24)19-10-15-21-20-14-3-2-7-23(14)15/h4-5,9H,2-3,6-8,10H2,1H3,(H,18,25)(H,19,24)
• InChIKey: FTTFOYHSQJQVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}benzamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.689071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32654676
• LogD (pH = 7.4): -0.3261775
• Log P: -0.32617277
• 摩尔折射率: 94.0009 cm^3
• 极化性: 34.121666 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.25
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4