N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 650714
• 分子式: C8H10N6OS
• 平均质量: 238.2696
• 单一同位素质量: 238.06367997
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)ncn[nH]1
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)Cc1snnc1C
• InChI: InChI=1S/C8H10N6OS/c1-5-6(16-13-11-5)3-14(2)8(15)7-9-4-10-12-7/h4H,3H2,1-2H3,(H,9,10,12)
• InChIKey: BPKDOBCECZJIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.163514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23953032
• LogD (pH = 7.4): -1.264778
• Log P: -0.1565322
• 摩尔折射率: 60.5547 cm^3
• 极化性: 21.26216 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.8
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3