1-ethyl-3-(propan-2-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 621813
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc(cc1)C(=O)N1CCCC1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-25-19(13-18(23-25)15(2)3)20(26)22-14-16-7-9-17(10-8-16)21(27)24-11-5-6-12-24/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H,22,26)
• InChIKey: UOBYANZMLUDAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-[4-(1-pyrrolidinylcarbonyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5553153
• LogD (pH = 7.4): 2.5553856
• Log P: 2.5553865
• 摩尔折射率: 118.3809 cm^3
• 极化性: 39.927837 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.22
• LOG S: -2.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6