N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide

• ChemBase编号: 734274
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1[nH]c2c(c1CNC(=O)CCC(=O)c1cc(c(cc1)OCC)C)CCC2
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H25N3O3/c1-3-26-19-9-7-14(11-13(19)2)18(24)8-10-20(25)21-12-17-15-5-4-6-16(15)22-23-17/h7,9,11H,3-6,8,10,12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: PAZUKHRGLPPESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(4-ethoxy-3-methylphenyl)-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.672733
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3668432
• LogD (pH = 7.4): 2.3669543
• Log P: 2.3669558
• 摩尔折射率: 101.0165 cm^3
• 极化性: 37.96783 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.02
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 8