N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide

• ChemBase编号: 567935
• 分子式: C22H22N6O3
• 平均质量: 418.44848
• 单一同位素质量: 418.17533859
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccn1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C22H22N6O3/c29-20(24-12-16-6-8-18(9-7-16)28-11-3-5-21(28)30)15-27-14-17(13-25-27)26-22(31)19-4-1-2-10-23-19/h1-2,4,6-10,13-14H,3,5,11-12,15H2,(H,24,29)(H,26,31)
• InChIKey: BMTJAIPNKFIKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{1-[({[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}carbamoyl)methyl]pyrazol-4-yl}pyridine-2-carboxamide
• 别名: N-[1-(2-oxo-2-{[4-(2-oxo-1-pyrrolidinyl)benzyl]amino}ethyl)-1H-pyrazol-4-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0929365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.609117
• LogD (pH = 7.4): 0.60913676
• Log P: 0.60913783
• 摩尔折射率: 126.2563 cm^3
• 极化性: 43.04303 Å^3
• 极化表面积: 109.22 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: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -4.7
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 7