N-methyl-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1H-pyrazol-3-ylmethyl)acetamide

• ChemBase编号: 388430
• 分子式: C10H14N6OS
• 平均质量: 266.32276
• 单一同位素质量: 266.0949801
• SMILES: n1(c(nnc1)SCC(=O)N(Cc1n[nH]cc1)C)C
• Canonical SMILES: O=C(N(Cc1n[nH]cc1)C)CSc1nncn1C
• InChI: InChI=1S/C10H14N6OS/c1-15(5-8-3-4-11-13-8)9(17)6-18-10-14-12-7-16(10)2/h3-4,7H,5-6H2,1-2H3,(H,11,13)
• InChIKey: CTWSBAXNPYBTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.185514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65252703
• LogD (pH = 7.4): -0.6523471
• Log P: -0.6523447
• 摩尔折射率: 71.9835 cm^3
• 极化性: 26.141212 Å^3
• 极化表面积: 79.7 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: -0.43
• LOG S: -2.09
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5