3-[(methylamino)methyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 486681
• 分子式: C9H12N4OS
• 平均质量: 224.28278
• 单一同位素质量: 224.07318202
• SMILES: n1(c(=O)[nH]nc1CNC)Cc1sccc1
• Canonical SMILES: CNCc1n[nH]c(=O)n1Cc1cccs1
• InChI: InChI=1S/C9H12N4OS/c1-10-5-8-11-12-9(14)13(8)6-7-3-2-4-15-7/h2-4,10H,5-6H2,1H3,(H,12,14)
• InChIKey: VNWLJNQBFPDCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylamino)methyl]-4-(thiophen-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(methylamino)methyl]-4-(thiophen-2-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 5-[(methylamino)methyl]-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.493126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4433323
• LogD (pH = 7.4): 0.2627586
• Log P: 0.6691353
• 摩尔折射率: 57.6991 cm^3
• 极化性: 22.10774 Å^3
• 极化表面积: 56.73 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: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.32
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4