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

• ChemBase编号: 547078
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H19N5O2/c1-21-6-5-19-9-15-7-10(19)8-16-14(20)13-11-3-2-4-12(11)17-18-13/h7,9H,2-6,8H2,1H3,(H,16,20)(H,17,18)
• InChIKey: AQYIEWXRGPKNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.019146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25992003
• LogD (pH = 7.4): 0.18062903
• Log P: 0.21208048
• 摩尔折射率: 79.6463 cm^3
• 极化性: 29.061815 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.77
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6