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

• ChemBase编号: 318556
• 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)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-20(10-12-9-11-5-2-3-8-15(11)22-12)17(21)16-13-6-4-7-14(13)18-19-16/h2-3,5,8,12H,4,6-7,9-10H2,1H3,(H,18,19)
• InChIKey: LLIPPKKHGDDILW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.476753
• LogD (pH = 7.4): 2.4767568
• Log P: 2.476757
• 摩尔折射率: 84.6899 cm^3
• 极化性: 31.531704 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.2
• LOG S: -2.39
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3