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

• ChemBase编号: 557128
• 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)C)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NC(c1ccccc1)CN1CCCC1)C
• InChI: InChI=1S/C20H28N4O/c1-15(2)17-13-19(23(3)22-17)20(25)21-18(14-24-11-7-8-12-24)16-9-5-4-6-10-16/h4-6,9-10,13,15,18H,7-8,11-12,14H2,1-3H3,(H,21,25)
• InChIKey: SQQCOOWYIOSNDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.491026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28918675
• LogD (pH = 7.4): 2.0623868
• Log P: 2.978998
• 摩尔折射率: 112.4498 cm^3
• 极化性: 38.6207 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6