1-(3-methylbut-2-en-1-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 571289
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(Nc1cc(n2nccc2)ccc1)C1N(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCN1CCCC1C(=O)Nc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H24N4O/c1-15(2)9-13-22-11-4-8-18(22)19(24)21-16-6-3-7-17(14-16)23-12-5-10-20-23/h3,5-7,9-10,12,14,18H,4,8,11,13H2,1-2H3,(H,21,24)
• InChIKey: UYHQDBIZFNLWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbut-2-en-1-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(3-methylbut-2-en-1-yl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3-methyl-2-buten-1-yl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.167722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0683594
• LogD (pH = 7.4): 2.7470682
• Log P: 3.167273
• 摩尔折射率: 99.1162 cm^3
• 极化性: 37.590218 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5