5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 790599
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C16H20N6O2/c1-10-7-11(2)22(19-10)9-13-8-15(18-17-13)16(23)21(4)12(3)14-5-6-24-20-14/h5-8,12H,9H2,1-4H3,(H,17,18)
• InChIKey: BGCATCBTAWBDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(3-isoxazolyl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.0977125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1009939
• LogD (pH = 7.4): 1.095347
• Log P: 1.103793
• 摩尔折射率: 101.4062 cm^3
• 极化性: 32.83158 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -4.18
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5