2-(4-fluorophenyl)-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 649708
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c1-22-7-6-15-14(10-22)17(21-20-15)18(24)23-8-9-25-16(11-23)12-2-4-13(19)5-3-12/h2-5,16H,6-11H2,1H3,(H,20,21)
• InChIKey: LLAMRRNMCAUTBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 3-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.883424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23289815
• LogD (pH = 7.4): 1.1747576
• Log P: 1.3422991
• 摩尔折射率: 93.6591 cm^3
• 极化性: 34.68568 Å^3
• 极化表面积: 61.46 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: 1
• Log P: -0.25
• LOG S: -2.81
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2