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

• ChemBase编号: 697820
• 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(Cc2cc(no2)C(C)C)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1CCN(C1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)15-7-14(24-21-15)10-22-5-4-13(9-22)8-18-17(23)16-6-12(3)19-20-16/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: HWOJEZHBSAWMNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.881842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5305
• LogD (pH = 7.4): 0.22354189
• Log P: 0.7827951
• 摩尔折射率: 93.4838 cm^3
• 极化性: 34.634132 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: -0.05
• LOG S: -2.88
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6