6-{[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: 604348
• 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)Cc1cc(=O)[nH]c(=O)[nH]1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2CCc3c(C2)c(n[nH]3)c2ccc(cc2)c2ccccc2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C23H21N5O2/c29-21-12-18(24-23(30)25-21)13-28-11-10-20-19(14-28)22(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: CWYZBALBBLKWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[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: 6-{[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(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: 9.689167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0982879
• LogD (pH = 7.4): 2.342158
• Log P: 2.4487646
• 摩尔折射率: 116.5568 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