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

• ChemBase编号: 717133
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(=O)[nH]c(=O)[nH]1)c1cc(c(cc1)F)F
• Canonical SMILES: O=c1cc(CN2CCc3c(C2)c(n[nH]3)c2ccc(c(c2)F)F)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H15F2N5O2/c18-12-2-1-9(5-13(12)19)16-11-8-24(4-3-14(11)22-23-16)7-10-6-15(25)21-17(26)20-10/h1-2,5-6H,3-4,7-8H2,(H,22,23)(H2,20,21,25,26)
• InChIKey: OHHQYZMGYNFDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(3,4-difluorophenyl)-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: 9.688822
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.037403565
• LogD (pH = 7.4): 1.0218345
• Log P: 1.0869431
• 摩尔折射率: 91.8534 cm^3
• 极化性: 34.385155 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: 1.67
• LOG S: -3.25
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 3