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

• ChemBase编号: 856385
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cc(no1)c1ccncc1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H23N5O2/c1-13-17(14(2)24(4)21-13)5-6-19(25)23(3)12-16-11-18(22-26-16)15-7-9-20-10-8-15/h7-11H,5-6,12H2,1-4H3
• InChIKey: IXVAOTWYNQZACV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2718729
• LogD (pH = 7.4): 1.2790942
• Log P: 1.2791867
• 摩尔折射率: 110.7662 cm^3
• 极化性: 38.465004 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: 0.2
• LOG S: -3.26
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6