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

• ChemBase编号: 319421
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: n1(c2c(cn1)C(NC(=O)NC(C)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CC(NC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F)C
• InChI: InChI=1S/C17H20F2N4O/c1-10(2)21-17(24)22-14-4-3-5-15-12(14)9-20-23(15)16-7-6-11(18)8-13(16)19/h6-10,14H,3-5H2,1-2H3,(H2,21,22,24)
• InChIKey: DPKQHVFCJDLWJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.51396
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7054071
• LogD (pH = 7.4): 2.705482
• Log P: 2.7054832
• 摩尔折射率: 87.7238 cm^3
• 极化性: 33.052277 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: 3.05
• LOG S: -4.24
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3