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

• ChemBase编号: 716939
• 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)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H15N5OS/c1-2-9-15-16-10(19-9)6-13-12(18)11-7-4-3-5-8(7)14-17-11/h2-6H2,1H3,(H,13,18)(H,14,17)
• InChIKey: WHJMAUAMYIZBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.991702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.905656
• LogD (pH = 7.4): 0.9056608
• Log P: 0.90566194
• 摩尔折射率: 74.5996 cm^3
• 极化性: 26.67306 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.56
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4