N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 438624
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n([nH]1)c1ccccc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H23N5O2/c1-24(13-18-15-10-6-3-7-11-16(15)21-22-18)20(27)17-12-19(26)25(23-17)14-8-4-2-5-9-14/h2,4-5,8-9,12,23H,3,6-7,10-11,13H2,1H3,(H,21,22)
• InChIKey: NNHIULKJQINGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0105395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5755997
• LogD (pH = 7.4): 0.9163054
• Log P: 2.1138866
• 摩尔折射率: 115.1293 cm^3
• 极化性: 38.678078 Å^3
• 极化表面积: 81.33 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: 2.21
• LOG S: -3.75
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4