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

• ChemBase编号: 768123
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1cccc2)Cc1snnc1C
• InChI: InChI=1S/C13H13N5OS/c1-8-11(20-17-14-8)7-18(2)13(19)12-9-5-3-4-6-10(9)15-16-12/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: LKFMPXNTWAMWQO-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-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.1964035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5571611
• LogD (pH = 7.4): 1.5564942
• Log P: 1.5571707
• 摩尔折射率: 77.8591 cm^3
• 极化性: 29.462515 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.84
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3