N-[2-(benzyloxy)ethyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 337603
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCOCc2ccccc2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCCOCc1ccccc1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-19(15(2)24(3)22-14)17-12-18(25(4)23-17)20(26)21-10-11-27-13-16-8-6-5-7-9-16/h5-9,12H,10-11,13H2,1-4H3,(H,21,26)
• InChIKey: HCNKRGFPELRFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6217375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8637618
• LogD (pH = 7.4): 1.8647753
• Log P: 1.8647882
• 摩尔折射率: 127.8789 cm^3
• 极化性: 40.593773 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7