N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 749835
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O2/c1-20(2,3)17-9-16(22-23-17)13-24(4)19(27)15-8-18(26)25(12-15)11-14-6-5-7-21-10-14/h5-7,9-10,15H,8,11-13H2,1-4H3,(H,22,23)
• InChIKey: QEZHWZVSAQUSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.413523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9766572
• LogD (pH = 7.4): 1.048477
• Log P: 1.0494938
• 摩尔折射率: 103.7832 cm^3
• 极化性: 39.54238 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.12
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6