5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 486320
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NC(c1cc2c(OCCO2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)OCCO2)NC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C20H20N4O3/c1-12(14-7-8-15-16(11-14)27-10-9-26-15)22-20(25)18-17(19(21)24-23-18)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,22,25)(H3,21,23,24)
• InChIKey: NHFOFTXQRPJUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.349372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2993205
• LogD (pH = 7.4): 2.2993195
• Log P: 2.2993677
• 摩尔折射率: 102.4272 cm^3
• 极化性: 39.641407 Å^3
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 4