N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 617417
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H15N5O2/c1-9-6-10(18-21-9)8-15-14(20)12-7-11(16-17-12)13-4-3-5-19(13)2/h3-7H,8H2,1-2H3,(H,15,20)(H,16,17)
• InChIKey: BMCCXFCUCIHZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(5-methyl-3-isoxazolyl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.371048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89836675
• LogD (pH = 7.4): 0.8939316
• Log P: 0.898436
• 摩尔折射率: 78.5773 cm^3
• 极化性: 29.5813 Å^3
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.28
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 4