N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 783574
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1n[nH]c3c1CCC3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H23N5O3/c1-2-27-9-8-24-17-7-6-12(10-15(17)21-19(24)26)18(25)20-11-16-13-4-3-5-14(13)22-23-16/h6-7,10H,2-5,8-9,11H2,1H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: XDHAGTOVMAHHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-2-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.733007
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4563531
• LogD (pH = 7.4): 1.4564624
• Log P: 1.4564657
• 摩尔折射率: 103.5684 cm^3
• 极化性: 37.581196 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 104.8 Å^2
• 可自由旋转的化学键: 7