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

• ChemBase编号: 683316
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-23-11-10-19-17(23)15(12-6-3-2-4-7-12)20-18(24)16-13-8-5-9-14(13)21-22-16/h2-4,6-7,10-11,15H,5,8-9H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HVDUDWKPZXQZTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.976026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8973107
• LogD (pH = 7.4): 2.336833
• Log P: 2.3486507
• 摩尔折射率: 92.4102 cm^3
• 极化性: 34.220856 Å^3
• 极化表面积: 75.6 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: 1.63
• LOG S: -2.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4