N-[(4-methylphenyl)(pyridin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 622576
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H20N4O/c1-13-5-7-14(8-6-13)18(15-9-11-21-12-10-15)22-20(25)19-16-3-2-4-17(16)23-24-19/h5-12,18H,2-4H2,1H3,(H,22,25)(H,23,24)
• InChIKey: YRLRKLKQQWFMIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.990529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2075524
• LogD (pH = 7.4): 3.3122742
• Log P: 3.313838
• 摩尔折射率: 98.0409 cm^3
• 极化性: 36.503483 Å^3
• 极化表面积: 70.67 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: 2.64
• LOG S: -2.58
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4