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

• ChemBase编号: 779591
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C14H16N6OS/c1-8-3-4-11-10(7-8)12(19-18-11)13(21)15-5-6-22-14-16-9(2)17-20-14/h3-4,7H,5-6H2,1-2H3,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: APTXHXMZFPOPBL-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-indazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-indazole-3-carboxamide
• 别名: 5-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.321379
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3309975
• LogD (pH = 7.4): 2.2835424
• Log P: 2.3316486
• 摩尔折射率: 88.7277 cm^3
• 极化性: 33.288513 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: 1.37
• LOG S: -2.68
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5