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

• ChemBase编号: 859829
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H20N6O2/c1-4-12-6-14(24-21-12)8-17-16(23)15-7-13(18-19-15)9-22-11(3)5-10(2)20-22/h5-7H,4,8-9H2,1-3H3,(H,17,23)(H,18,19)
• InChIKey: RPMCIGBYYQZURE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.220014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97829056
• LogD (pH = 7.4): 0.922154
• Log P: 0.9817879
• 摩尔折射率: 101.6337 cm^3
• 极化性: 32.755203 Å^3
• 极化表面积: 101.63 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: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -5.66
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5