N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 343561
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C19H25N3O3/c1-4-6-15-12-16(22(3)21-15)19(23)20-13(2)14-7-8-17-18(11-14)25-10-5-9-24-17/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,20,23)
• InChIKey: FUGICCVNUFOCHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.528522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3859468
• LogD (pH = 7.4): 2.3860373
• Log P: 2.3860385
• 摩尔折射率: 107.4876 cm^3
• 极化性: 36.615917 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: 2.62
• LOG S: -3.94
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5