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

• ChemBase编号: 591664
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C(=O)N(C(C)C)CCOC)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: COCCN(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)20(6-7-23-5)16(22)15-9-14(17-18-15)10-21-13(4)8-12(3)19-21/h8-9,11H,6-7,10H2,1-5H3,(H,17,18)
• InChIKey: KQLWNAGZRBZPAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0881478
• LogD (pH = 7.4): 1.0825835
• Log P: 1.0909458
• 摩尔折射率: 101.5908 cm^3
• 极化性: 33.436157 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -3.83
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5