N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase编号: 833505
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(=O)C1NC(=O)NC(=O)CC1)C
• Canonical SMILES: CN(C(=O)C1CCC(=O)NC(=O)N1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O3/c1-23(16(25)13-6-7-14(24)21-17(26)20-13)9-11-8-19-22-15(11)10-2-4-12(18)5-3-10/h2-5,8,13H,6-7,9H2,1H3,(H,19,22)(H2,20,21,24,26)
• InChIKey: MRMSTEUUFISRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,7-dioxo-1,3-diazepane-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.33
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 0.23

JChem

• 摩尔折射率: 91.2266 cm^3
• 极化性: 35.43418 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.456932
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6101153
• LogD (pH = 7.4): 0.61019814
• Log P: 0.6102373