3-cyclopropyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 621766
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H15N5O2/c22-16(15-7-13(19-20-15)10-3-4-10)18-9-12-6-14(21-23-12)11-2-1-5-17-8-11/h1-2,5-8,10H,3-4,9H2,(H,18,22)(H,19,20)
• InChIKey: ZGZJMPTYKBQEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.709942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99120355
• LogD (pH = 7.4): 1.005059
• Log P: 1.0073366
• 摩尔折射率: 84.1281 cm^3
• 极化性: 32.17624 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 1.6
• LOG S: -2.83
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5