N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 503690
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-12(2)20-10-13(9-19-20)17(21)18-8-7-14-11-22-15-5-3-4-6-16(15)23-14/h3-6,9-10,12,14H,7-8,11H2,1-2H3,(H,18,21)
• InChIKey: PUAMYJVBNDGJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.417056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6833732
• LogD (pH = 7.4): 1.6833849
• Log P: 1.6833854
• 摩尔折射率: 97.6859 cm^3
• 极化性: 33.024216 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.23
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5