7-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 769330
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)C1NC(=O)NC(=O)CC1)C2
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C18H18FN5O3/c19-11-3-1-2-10(8-11)16-20-12-6-7-24(9-14(12)21-16)17(26)13-4-5-15(25)23-18(27)22-13/h1-3,8,13H,4-7,9H2,(H,20,21)(H2,22,23,25,27)
• InChIKey: YUQWBSORAXSZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-{[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.231868
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.219212
• LogD (pH = 7.4): -0.011596035
• Log P: -0.008062079
• 摩尔折射率: 103.6067 cm^3
• 极化性: 35.909687 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2