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

• ChemBase编号: 423827
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c21-17(16-13-6-3-7-14(13)19-20-16)18-10-15-12-5-2-1-4-11(12)8-9-22-15/h1-2,4-5,15H,3,6-10H2,(H,18,21)(H,19,20)
• InChIKey: PLMPQLOARGLXHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.034922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2865248
• LogD (pH = 7.4): 2.2865279
• Log P: 2.2865288
• 摩尔折射率: 84.8971 cm^3
• 极化性: 31.466396 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.6
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3