3-methyl-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 559564
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2nc(oc2)C(C)C)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1CCN(C1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)17-19-14(10-24-17)9-22-5-4-13(8-22)7-18-16(23)15-6-12(3)20-21-15/h6,10-11,13H,4-5,7-9H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: QWOVXLMQFLRBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8778105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1013309
• LogD (pH = 7.4): 0.38764247
• Log P: 0.6019356
• 摩尔折射率: 92.2007 cm^3
• 极化性: 34.6332 Å^3
• 极化表面积: 87.05 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.57
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6