N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 328883
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c1([nH]nc(c1)CNC(=O)C1CN(C(=O)CC1)CCCN1C(=O)CCC1)C(C)(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H33N5O3/c1-21(2,3)17-12-16(23-24-17)13-22-20(29)15-7-8-19(28)26(14-15)11-5-10-25-9-4-6-18(25)27/h12,15H,4-11,13-14H2,1-3H3,(H,22,29)(H,23,24)
• InChIKey: DHNGSLOBBMATDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.677473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.008408669
• LogD (pH = 7.4): -0.00829288
• Log P: -0.008291185
• 摩尔折射率: 110.9326 cm^3
• 极化性: 42.40905 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.62
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 8