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

• ChemBase编号: 450625
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(=O)[nH]c(=O)[nH]c1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c29-22-18(12-24-23(30)25-22)13-28-11-10-20-19(14-28)21(27-26-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,12H,10-11,13-14H2,(H,26,27)(H2,24,25,29,30)
• InChIKey: IXHZJUDIQWLUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-phenylphenyl)-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-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[(3-biphenyl-4-yl-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: 9.675492
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44962254
• LogD (pH = 7.4): 2.0704288
• Log P: 2.4083812
• 摩尔折射率: 115.3258 cm^3
• 极化性: 45.953506 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 3.46
• LOG S: -5.07
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 4