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

• ChemBase编号: 364172
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-22(18(23)16-14-8-5-9-15(14)20-21-16)10-13-11-24-17(19-13)12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,20,21)
• InChIKey: MXCAZJQEPBGXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.222448
• LogD (pH = 7.4): 3.2225583
• Log P: 3.2225597
• 摩尔折射率: 105.5583 cm^3
• 极化性: 35.945183 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: 2.25
• LOG S: -3.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4