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

• ChemBase编号: 517785
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1sc(nc1C)CC
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C14H18N4OS/c1-3-12-16-8(2)11(20-12)7-15-14(19)13-9-5-4-6-10(9)17-18-13/h3-7H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: UAKXCOBCBZXRLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.012209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9787925
• LogD (pH = 7.4): 1.9800348
• Log P: 1.9800518
• 摩尔折射率: 79.5254 cm^3
• 极化性: 29.237688 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.6
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4