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

• ChemBase编号: 607990
• 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)COc1cc(F)ccc1
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C17H19FN4O3/c1-11-9-19-16(23)5-6-22(11)17(24)15-8-13(20-21-15)10-25-14-4-2-3-12(18)7-14/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: AXEUKYTWQZWKPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9675446
• LogD (pH = 7.4): 0.96666896
• Log P: 0.9675571
• 摩尔折射率: 89.3676 cm^3
• 极化性: 33.390133 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: -1.26
• LOG S: -1.96
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4