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

• ChemBase编号: 535325
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C18H23N3O3/c1-2-21(12-16-9-6-10-23-16)18(22)17-11-14(19-20-17)13-24-15-7-4-3-5-8-15/h3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,19,20)
• InChIKey: DPONHKZMYMFFIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2234602
• LogD (pH = 7.4): 2.2225916
• Log P: 2.2234726
• 摩尔折射率: 92.2018 cm^3
• 极化性: 34.95446 Å^3
• 极化表面积: 67.45 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: 0.44
• LOG S: -1.98
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7