N-methyl-3-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 556192
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H19N5O2/c1-3-5-15-14(10-19-20-15)17(23)22(2)11-13-8-16(21-24-13)12-6-4-7-18-9-12/h4,6-10H,3,5,11H2,1-2H3,(H,19,20)
• InChIKey: OQKSQSONFCWKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-3-propyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-methyl-3-propyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.45487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6601555
• LogD (pH = 7.4): 1.6760738
• Log P: 1.6763198
• 摩尔折射率: 90.976 cm^3
• 极化性: 34.737137 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.92
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6