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

• ChemBase编号: 589711
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(nn(c1)C)C)NC(=O)c1cc(CN(C(c2nocc2)C)C)ccc1
• Canonical SMILES: Cn1cc(c(n1)C)NC(=O)c1cccc(c1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-18(12-24(4)21-13)20-19(25)16-7-5-6-15(10-16)11-23(3)14(2)17-8-9-26-22-17/h5-10,12,14H,11H2,1-4H3,(H,20,25)
• InChIKey: WPPHTWVVVGAANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)benzamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.433398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3156834
• LogD (pH = 7.4): 2.2594986
• Log P: 2.3050122
• 摩尔折射率: 113.6554 cm^3
• 极化性: 37.736687 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: 1.31
• LOG S: -2.9
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6