1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 647446
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C17H19FN4O3/c1-11-9-19-16(23)6-7-22(11)17(24)14-8-12(20-21-14)10-25-15-5-3-2-4-13(15)18/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: YUDLSVGBHNERII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 10.078054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9675446
• LogD (pH = 7.4): 0.96666884
• Log P: 0.9675571
• 摩尔折射率: 89.3676 cm^3
• 极化性: 33.390457 Å^3
• 极化表面积: 87.32 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: 2
• Log P: -1.36
• LOG S: -1.87
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4