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

• ChemBase编号: 668572
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(nc(c1)O)C1CC1)c1cc(c(cc1)F)F
• Canonical SMILES: Oc1cc(CN2CCc3c(C2)c(n[nH]3)c2ccc(c(c2)F)F)nc(n1)C1CC1
• InChI: InChI=1S/C20H19F2N5O/c21-15-4-3-12(7-16(15)22)19-14-10-27(6-5-17(14)25-26-19)9-13-8-18(28)24-20(23-13)11-1-2-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,25,26)(H,23,24,28)
• InChIKey: RICITPCANOMYPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-6-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidin-4-ol
• 别名: 2-cyclopropyl-6-{[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.904299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.357307
• LogD (pH = 7.4): 3.776094
• Log P: 3.7851963
• 摩尔折射率: 101.8553 cm^3
• 极化性: 38.631413 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.57
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4