N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 439849
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)CCN1C(=O)CCC1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCN1CCCC1=O)C
• InChI: InChI=1S/C14H22N4O3/c1-17(9-11-8-12(10-21-2)16-15-11)13(19)5-7-18-6-3-4-14(18)20/h8H,3-7,9-10H2,1-2H3,(H,15,16)
• InChIKey: YVGYDMUTPYUEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.776049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.094659
• LogD (pH = 7.4): -1.0946391
• Log P: -1.0946208
• 摩尔折射率: 78.7766 cm^3
• 极化性: 29.828957 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.43
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7