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

• ChemBase编号: 620917
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-18(14(2)24(4)22-13)21-19(25)16-7-5-6-15(10-16)11-23(3)12-17-8-9-20-26-17/h5-10H,11-12H2,1-4H3,(H,21,25)
• InChIKey: WWCGUWDRJGWXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(trimethylpyrazol-4-yl)benzamide
• 别名: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.547636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36046907
• LogD (pH = 7.4): 1.6551436
• Log P: 1.7743386
• 摩尔折射率: 114.7109 cm^3
• 极化性: 37.659466 Å^3
• 极化表面积: 76.19 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: -0.01
• LOG S: -3.08
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6