N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 783605
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1snnc1C
• InChI: InChI=1S/C12H15N5OS/c1-7-10(19-16-13-7)6-17(2)12(18)11-8-4-3-5-9(8)14-15-11/h3-6H2,1-2H3,(H,14,15)
• InChIKey: LKLWRXPPBBHXKL-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,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.937886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3100673
• LogD (pH = 7.4): 1.310072
• Log P: 1.3100721
• 摩尔折射率: 74.4441 cm^3
• 极化性: 26.683432 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: 0.26
• LOG S: -2.75
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3