3-[3-(3-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: 703903
• 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)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H21FN4O2/c1-12-9-13(2)25(3)20(27)18(12)21(28)26-8-7-17-16(11-26)19(24-23-17)14-5-4-6-15(22)10-14/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,24)
• InChIKey: ZDTJEJQZQJVNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-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-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[3-(3-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: 14.00794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8491682
• LogD (pH = 7.4): 1.8492464
• Log P: 1.8492475
• 摩尔折射率: 107.3111 cm^3
• 极化性: 40.309673 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: 2.04
• LOG S: -3.72
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2