5-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 638997
• 分子式: C10H14N6OS
• 平均质量: 266.32276
• 单一同位素质量: 266.0949801
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1n[nH]c(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)C(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C10H14N6OS/c1-6-5-8(15-13-6)9(17)11-3-4-18-10-12-7(2)14-16-10/h5H,3-4H2,1-2H3,(H,11,17)(H,13,15)(H,12,14,16)
• InChIKey: FIYOWYFNLNSEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.348382
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.89245117
• LogD (pH = 7.4): 0.84799373
• Log P: 0.89306927
• 摩尔折射率: 72.5085 cm^3
• 极化性: 25.861284 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 1.01
• LOG S: -4.12
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5