5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 485164
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H16FN5O2/c18-13-4-2-1-3-11(13)15-12-9-23(6-5-14(12)21-22-15)8-10-7-19-17(25)20-16(10)24/h1-4,7H,5-6,8-9H2,(H,21,22)(H2,19,20,24,25)
• InChIKey: TZTRMFXGLPDISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.447128
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.97079724
• LogD (pH = 7.4): 0.60888875
• Log P: 0.90385777
• 摩尔折射率: 90.406 cm^3
• 极化性: 34.664085 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.66
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 3