N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 447924
• 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)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H19N3O3/c21-17(16-12-4-3-5-13(12)19-20-16)18-9-8-11-10-22-14-6-1-2-7-15(14)23-11/h1-2,6-7,11H,3-5,8-10H2,(H,18,21)(H,19,20)
• InChIKey: UIDUXDIQIFEHPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.048807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9439517
• LogD (pH = 7.4): 1.943955
• Log P: 1.9439559
• 摩尔折射率: 85.8432 cm^3
• 极化性: 32.234203 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.74
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4