3-ethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 597285
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(CC2OCCC2)CCOc2ccccc2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-2-15-13-18(21-20-15)19(23)22(14-17-9-6-11-24-17)10-12-25-16-7-4-3-5-8-16/h3-5,7-8,13,17H,2,6,9-12,14H2,1H3,(H,20,21)
• InChIKey: RYHSBFBHNVSFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.780505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.389818
• LogD (pH = 7.4): 2.388206
• Log P: 2.389968
• 摩尔折射率: 96.52 cm^3
• 极化性: 36.715446 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.77
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8