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

• ChemBase编号: 678663
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)CCn1nc(c(c1C)C)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-13-14(2)21-24(15(13)3)9-7-19(25)23(4)12-17-10-18(22-26-17)16-6-5-8-20-11-16/h5-6,8,10-11H,7,9,12H2,1-4H3
• InChIKey: INAZRTVMVVTVJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4065766
• LogD (pH = 7.4): 1.4250469
• Log P: 1.4252872
• 摩尔折射率: 110.6828 cm^3
• 极化性: 38.471325 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.84
• LOG S: -2.49
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6