methyl 4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 675527
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c(CN2CCC(N3C(=O)CCC3)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C15H22N4O3/c1-22-15(21)14-11(9-16-17-14)10-18-7-4-12(5-8-18)19-6-2-3-13(19)20/h9,12H,2-8,10H2,1H3,(H,16,17)
• InChIKey: BMGGBEOPYHQTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4233197
• LogD (pH = 7.4): -0.20824786
• Log P: -0.11114271
• 摩尔折射率: 82.559 cm^3
• 极化性: 31.310654 Å^3
• 极化表面积: 78.53 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: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.32
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5