N-methyl-5-oxo-1-[4-(propan-2-yl)phenyl]-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 481737
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n[nH]cc2)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N(Cc1n[nH]cc1)C)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)14-4-6-17(7-5-14)23-11-15(10-18(23)24)19(25)22(3)12-16-8-9-20-21-16/h4-9,13,15H,10-12H2,1-3H3,(H,20,21)
• InChIKey: WHKJVJVWYDUAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-1-[4-(propan-2-yl)phenyl]-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-methyl-5-oxo-N-(1H-pyrazol-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.185494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6761665
• LogD (pH = 7.4): 1.676224
• Log P: 1.6762248
• 摩尔折射率: 96.6023 cm^3
• 极化性: 36.7444 Å^3
• 极化表面积: 69.3 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: 1.48
• LOG S: -2.95
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5