3-butyl-1-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

• ChemBase编号: 764655
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: n1(c2c(cn1)C(NC(=O)NCCCC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCCCNC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H22F2N4O/c1-2-3-9-21-18(25)23-15-5-4-6-16-13(15)11-22-24(16)17-8-7-12(19)10-14(17)20/h7-8,10-11,15H,2-6,9H2,1H3,(H2,21,23,25)
• InChIKey: XZDZQIAYNJAJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea
• IUPAC传统名: 3-butyl-1-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
• 别名: N-butyl-N'-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.622047
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2559233
• LogD (pH = 7.4): 3.2559981
• Log P: 3.2559993
• 摩尔折射率: 92.43 cm^3
• 极化性: 34.88231 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.95
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5