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

• ChemBase编号: 378267
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1sc(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H18N4O2S/c1-24-15-8-3-2-5-13(15)18-20-10-11(25-18)9-19-17(23)16-12-6-4-7-14(12)21-22-16/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,19,23)(H,21,22)
• InChIKey: WCAHFSGPYVYTKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.008332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8920515
• LogD (pH = 7.4): 2.8921773
• Log P: 2.89218
• 摩尔折射率: 107.4311 cm^3
• 极化性: 36.64589 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5