N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 689279
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)c2[nH]ccc2)CC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C16H21N5O/c1-2-21-12-14(9-19-21)11-20-7-5-13(10-20)8-18-16(22)15-4-3-6-17-15/h2-4,6,9,12-13,17H,1,5,7-8,10-11H2,(H,18,22)
• InChIKey: UZIKPNIPVXNOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9211379
• LogD (pH = 7.4): -0.14892843
• Log P: 0.78884995
• 摩尔折射率: 97.4469 cm^3
• 极化性: 32.635227 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.16
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 6