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

• ChemBase编号: 754217
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C17H24N4O3/c1-4-5-21-8-15(12(3)19-21)17(22)18-16-10-23-9-13(16)7-14-6-11(2)20-24-14/h6,8,13,16H,4-5,7,9-10H2,1-3H3,(H,18,22)/t13-,16+/m1/s1
• InChIKey: ASXBKHKAPMNOHB-CJNGLKHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.566472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70491374
• LogD (pH = 7.4): 0.7050525
• Log P: 0.7050545
• 摩尔折射率: 101.5881 cm^3
• 极化性: 33.752037 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: 0.96
• LOG S: -2.44
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6