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

• ChemBase编号: 569526
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H22N4O3/c1-3-4-14-13(7-17-19-14)16(21)18-15-9-22-8-11(15)6-12-5-10(2)20-23-12/h5,7,11,15H,3-4,6,8-9H2,1-2H3,(H,17,19)(H,18,21)/t11-,15+/m1/s1
• InChIKey: LPTGSZLJSOWHKX-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-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-propyl-1H-pyrazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.57792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84699255
• LogD (pH = 7.4): 0.84686464
• Log P: 0.84715265
• 摩尔折射率: 86.3274 cm^3
• 极化性: 31.99892 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: 1.11
• LOG S: -2.47
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6