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

• ChemBase编号: 819616
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C18H20N4O3S/c1-11-6-13(25-21-11)7-12-9-24-10-15(12)19-18(23)14-8-16(22(2)20-14)17-4-3-5-26-17/h3-6,8,12,15H,7,9-10H2,1-2H3,(H,19,23)/t12-,15+/m1/s1
• InChIKey: MHVDACZEJPLVNK-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]-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(thiophen-2-yl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5-(2-thienyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.243541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.424573
• LogD (pH = 7.4): 1.4245788
• Log P: 1.4245789
• 摩尔折射率: 109.2556 cm^3
• 极化性: 37.894238 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.38
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5