3-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-phenylurea

• ChemBase编号: 429205
• 分子式: C20H18F2N4O
• 平均质量: 368.3799264
• 单一同位素质量: 368.14486766
• SMILES: n1(c2c(cn1)C(NC(=O)Nc1ccccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(F)cc(c1)F)Nc1ccccc1
• InChI: InChI=1S/C20H18F2N4O/c21-13-9-14(22)11-16(10-13)26-19-8-4-7-18(17(19)12-23-26)25-20(27)24-15-5-2-1-3-6-15/h1-3,5-6,9-12,18H,4,7-8H2,(H2,24,25,27)
• InChIKey: XUFKNYBIRITVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-phenylurea
• IUPAC传统名: 3-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylurea
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.532526
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9495883
• LogD (pH = 7.4): 3.9496675
• Log P: 3.949669
• 摩尔折射率: 100.1148 cm^3
• 极化性: 37.07233 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.25
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3