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

• ChemBase编号: 393351
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1(ncc(c1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O4/c1-13-7-16(28-23-13)8-14-11-27-12-17(14)22-20(25)15-9-21-24(10-15)18-5-3-4-6-19(18)26-2/h3-7,9-10,14,17H,8,11-12H2,1-2H3,(H,22,25)/t14-,17+/m1/s1
• InChIKey: DEQHIFBMEVXGKZ-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1946307
• LogD (pH = 7.4): 1.1946406
• Log P: 1.1946412
• 摩尔折射率: 103.6455 cm^3
• 极化性: 39.307934 Å^3
• 极化表面积: 91.41 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.47
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6