N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide

• ChemBase编号: 331805
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1[nH]c2c(c1CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1)CCC2
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H25N3O2/c1-28-18-12-10-17(11-13-18)20(16-6-3-2-4-7-16)14-23(27)24-15-22-19-8-5-9-21(19)25-26-22/h2-4,6-7,10-13,20H,5,8-9,14-15H2,1H3,(H,24,27)(H,25,26)
• InChIKey: LODVVKKUZOEQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-(4-methoxyphenyl)-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-3-phenyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.077245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6172438
• LogD (pH = 7.4): 3.6173549
• Log P: 3.6173563
• 摩尔折射率: 110.4828 cm^3
• 极化性: 42.05097 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.49
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6