3-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 605800
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1Cc2c(n[nH]c2CC1)c1c(F)cccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F)C
• InChI: InChI=1S/C21H21FN4O2/c1-12-10-13(2)25(3)20(27)18(12)21(28)26-9-8-17-15(11-26)19(24-23-17)14-6-4-5-7-16(14)22/h4-7,10H,8-9,11H2,1-3H3,(H,23,24)
• InChIKey: SMCFCEUQZKNUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.335378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8492137
• LogD (pH = 7.4): 1.8492465
• Log P: 1.8492475
• 摩尔折射率: 107.3111 cm^3
• 极化性: 40.315575 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2