1-ethyl-3-(propan-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 465506
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccc(c1)N1CCCC1)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-4-24-19(13-18(22-24)15(2)3)20(25)21-14-16-8-7-9-17(12-16)23-10-5-6-11-23/h7-9,12-13,15H,4-6,10-11,14H2,1-3H3,(H,21,25)
• InChIKey: JIKWWPMLHUZKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[3-(1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.39283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2719638
• LogD (pH = 7.4): 3.364127
• Log P: 3.365438
• 摩尔折射率: 113.9377 cm^3
• 极化性: 38.230885 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6