N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 350419
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,3)24-12-13(9-18(24)26)11-23(4)19(27)16-10-15(21-22-16)14-7-5-6-8-17(14)25/h5-8,10,13,25H,9,11-12H2,1-4H3,(H,21,22)
• InChIKey: DQKDONGZPGZXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-5-(2-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)methyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.805491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4111667
• LogD (pH = 7.4): 1.394808
• Log P: 1.4113882
• 摩尔折射率: 104.2402 cm^3
• 极化性: 40.42814 Å^3
• 极化表面积: 89.53 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: 2
• Log P: -0.16
• LOG S: -2.49
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5