1-(4-fluorophenyl)-4-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butane-1,4-dione

• ChemBase编号: 632046
• 分子式: C26H33FN4O4
• 平均质量: 484.5630232
• 单一同位素质量: 484.24858378
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)CCC(=O)c1ccc(cc1)F)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)CCC(=O)c1ccc(cc1)F)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H33FN4O4/c1-18(2)9-12-31-22-10-11-30(24(33)8-7-23(32)19-3-5-20(27)6-4-19)17-21(22)25(28-31)26(34)29-13-15-35-16-14-29/h3-6,18H,7-17H2,1-2H3
• InChIKey: XYCLCZZCWFDQGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-[1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.00033
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0986485
• LogD (pH = 7.4): 2.0986493
• Log P: 2.0986493
• 摩尔折射率: 141.9961 cm^3
• 极化性: 49.179317 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -4.43
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7