1-{2-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 325021
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1cc(N3C(=O)NCC3)c(cc1)C)C2)c1c[nH]nc1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C20H21N7O2/c1-12-2-3-13(8-17(12)27-7-5-21-20(27)29)19(28)26-6-4-15-16(11-26)25-18(24-15)14-9-22-23-10-14/h2-3,8-10H,4-7,11H2,1H3,(H,21,29)(H,22,23)(H,24,25)
• InChIKey: GFCQRHRFQOJDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.113481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2430152
• LogD (pH = 7.4): 0.35100308
• Log P: 0.35265905
• 摩尔折射率: 118.686 cm^3
• 极化性: 40.36079 Å^3

Provided by Chembridge

• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.79