1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 593602
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C17H24N4O3/c1-4-5-13-8-16(21(3)19-13)17(22)18-15-10-23-9-12(15)7-14-6-11(2)20-24-14/h6,8,12,15H,4-5,7,9-10H2,1-3H3,(H,18,22)/t12-,15+/m1/s1
• InChIKey: PYEPJSOQRRYSJX-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.511915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89073247
• LogD (pH = 7.4): 0.89082855
• Log P: 0.8908298
• 摩尔折射率: 101.4209 cm^3
• 极化性: 33.753212 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 0.34
• LOG S: -3.22
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6