3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 833104
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)CCc1c(C)n[nH]c1C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H21N5O2/c1-12-16(13(2)21-20-12)6-7-18(24)23(3)11-15-9-17(22-25-15)14-5-4-8-19-10-14/h4-5,8-10H,6-7,11H2,1-3H3,(H,20,21)
• InChIKey: IXBWDBSYYLHPLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1360695
• LogD (pH = 7.4): 1.1552612
• Log P: 1.1555107
• 摩尔折射率: 95.5502 cm^3
• 极化性: 36.70688 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: 0.44
• LOG S: -2.04
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6