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

• ChemBase编号: 596767
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C19H17N5O3/c1-12-5-6-18(26-12)16-9-17(22-21-16)19(25)24(2)11-14-8-15(23-27-14)13-4-3-7-20-10-13/h3-10H,11H2,1-2H3,(H,21,22)
• InChIKey: QFHWJESZTWWWMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.663774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5964235
• LogD (pH = 7.4): 1.5900633
• Log P: 1.6127299
• 摩尔折射率: 99.3389 cm^3
• 极化性: 38.88225 Å^3
• 极化表面积: 101.05 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.12
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 5