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

• ChemBase编号: 711322
• 分子式: C17H19F2N5O2
• 平均质量: 363.3618664
• 单一同位素质量: 363.15068131
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CNC(=O)N(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H19F2N5O2/c1-23(2)17(26)20-8-15(25)24-6-5-14-11(9-24)16(22-21-14)10-3-4-12(18)13(19)7-10/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: KGFQYIPPVDHQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.814648
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5038266
• LogD (pH = 7.4): 0.5039108
• Log P: 0.503912
• 摩尔折射率: 92.3274 cm^3
• 极化性: 35.049282 Å^3
• 极化表面积: 81.33 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: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.92
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3