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

• ChemBase编号: 420787
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n[nH]c(c2)CCC)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H30N4O2/c1-5-6-18-12-19(24-23-18)14-25(4)22(28)17-11-21(27)26(13-17)20-9-7-16(8-10-20)15(2)3/h7-10,12,15,17H,5-6,11,13-14H2,1-4H3,(H,23,24)
• InChIKey: XTULOJKDEQHHCQ-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-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-methyl-5-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-methyl-5-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.39999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.842736
• LogD (pH = 7.4): 2.8428755
• Log P: 2.8428771
• 摩尔折射率: 110.877 cm^3
• 极化性: 42.18559 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7