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

• ChemBase编号: 616948
• 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)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H19N5O/c1-12-19-9-10-23(12)16-8-3-2-5-13(16)11-20-18(24)17-14-6-4-7-15(14)21-22-17/h2-3,5,8-10H,4,6-7,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: AZGLQORXCZZHRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1684628
• LogD (pH = 7.4): 1.9864802
• Log P: 2.120078
• 摩尔折射率: 103.2629 cm^3
• 极化性: 34.898857 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: 1.65
• LOG S: -2.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4