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

• ChemBase编号: 762526
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c(c1Cl)C)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H16ClN5O2/c1-10-14(17)15(19-22(10)3)16(23)21(2)9-12-7-13(20-24-12)11-5-4-6-18-8-11/h4-8H,9H2,1-3H3
• InChIKey: YMQUYJIBUMDBFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6969622
• LogD (pH = 7.4): 1.7127713
• Log P: 1.7129775
• 摩尔折射率: 101.9551 cm^3
• 极化性: 34.76366 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.05
• LOG S: -3.07
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4