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

• ChemBase编号: 495678
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-14(2)23-13-17(12-21-23)18(24)20-11-15-5-7-16(8-6-15)19(25)22-9-3-4-10-22/h5-8,12-14H,3-4,9-11H2,1-2H3,(H,20,24)
• InChIKey: KYWAYBGQLBHQJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.677056
• LogD (pH = 7.4): 1.6770676
• Log P: 1.6770682
• 摩尔折射率: 109.1293 cm^3
• 极化性: 36.32878 Å^3
• 极化表面积: 67.23 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: 0.85
• LOG S: -2.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5