N-(2-methoxyethyl)-1-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 470794
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nn(cc1)C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccn(n1)C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)22-8-7-16(19-22)17(23)21(9-10-24-6)11-15-13(3)18-20(5)14(15)4/h7-8,12H,9-11H2,1-6H3
• InChIKey: DYZKTARBCWOVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-isopropyl-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2925483
• LogD (pH = 7.4): 1.2945946
• Log P: 1.2946208
• 摩尔折射率: 116.9293 cm^3
• 极化性: 35.19144 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.71
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7