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

• ChemBase编号: 357024
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CCC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O/c1-20(13-9-11-5-2-3-6-12(11)10-13)17(21)16-14-7-4-8-15(14)18-19-16/h2-3,5-6,13H,4,7-10H2,1H3,(H,18,19)
• InChIKey: OVUDLNMKQNHRTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8458378
• LogD (pH = 7.4): 2.8458414
• Log P: 2.8458416
• 摩尔折射率: 83.5053 cm^3
• 极化性: 30.844137 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.76
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2