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

• ChemBase编号: 346766
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1c(=O)[nH]c(=O)cc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H18FN5O3/c20-13-3-1-2-12(10-13)18-14-11-25(7-4-15(14)22-23-18)17(27)6-9-24-8-5-16(26)21-19(24)28/h1-3,5,8,10H,4,6-7,9,11H2,(H,22,23)(H,21,26,28)
• InChIKey: ZIBJIXYRMZGNKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6593111
• LogD (pH = 7.4): 0.6575511
• Log P: 0.6594135
• 摩尔折射率: 99.8437 cm^3
• 极化性: 38.134636 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.31
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4