N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-1-ethenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 681353
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(cn(nc1)C=C)C(=O)NCC1CN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: C=Cn1ncc(c1)C(=O)NCC1CCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-2-24-14-18(12-22-24)20(25)21-11-15-7-8-23(13-15)19-9-16-5-3-4-6-17(16)10-19/h2-6,12,14-15,19H,1,7-11,13H2,(H,21,25)
• InChIKey: NCIUBSYDZXDLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-1-ethenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-1-ethenylpyrazole-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)pyrrolidin-3-yl]methyl}-1-vinyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.332521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.22504
• LogD (pH = 7.4): 0.0027731813
• Log P: 2.1772814
• 摩尔折射率: 110.5454 cm^3
• 极化性: 37.730896 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5