N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 708934
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)Cc1nc(sc1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc2c1CCC2)C)Cc1csc(n1)C
• InChI: InChI=1S/C14H18N4OS/c1-9-15-10(8-20-9)6-14(19)18(2)7-13-11-4-3-5-12(11)16-17-13/h8H,3-7H2,1-2H3,(H,16,17)
• InChIKey: GJQWUFSLYAPLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.661929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2472351
• LogD (pH = 7.4): 1.2493442
• Log P: 1.2493712
• 摩尔折射率: 78.8932 cm^3
• 极化性: 29.512455 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.61
• LOG S: -1.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4