1-(4-fluorophenyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane

• ChemBase编号: 638966
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H19FN4O/c20-15-5-7-16(8-6-15)22-9-3-10-23(13-12-22)19(25)17-14-21-24-11-2-1-4-18(17)24/h1-2,4-8,11,14H,3,9-10,12-13H2
• InChIKey: HHDGMXPYLXVDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane
• 别名: 3-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7183762
• LogD (pH = 7.4): 2.7417703
• Log P: 2.7420769
• 摩尔折射率: 106.4801 cm^3
• 极化性: 35.660095 Å^3
• 极化表面积: 40.85 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: 2
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.06
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2