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

• ChemBase编号: 341948
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H22N4O3/c1-3-4-12-7-14(19-18-12)16(21)17-15-9-22-8-11(15)6-13-5-10(2)20-23-13/h5,7,11,15H,3-4,6,8-9H2,1-2H3,(H,17,21)(H,18,19)/t11-,15+/m1/s1
• InChIKey: MBOABHMLAGKEKX-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 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: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: 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: 9.792264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7670012
• LogD (pH = 7.4): 0.7654387
• Log P: 0.76715374
• 摩尔折射率: 86.2049 cm^3
• 极化性: 32.000256 Å^3
• 极化表面积: 93.04 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: 0.16
• LOG S: -2.97
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6