N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 560127
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H19N3O3/c21-17(16-12-3-1-4-13(12)19-20-16)18-10-11-5-6-14-15(9-11)23-8-2-7-22-14/h5-6,9H,1-4,7-8,10H2,(H,18,21)(H,19,20)
• InChIKey: QVADDVOZGRKQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.025158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.806937
• LogD (pH = 7.4): 1.8069401
• Log P: 1.806941
• 摩尔折射率: 86.6966 cm^3
• 极化性: 32.229813 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.94
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 3