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

• ChemBase编号: 523595
• 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)NCCC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: CCCNC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C17H20F2N4O/c1-2-8-20-17(24)22-14-4-3-5-15-12(14)10-21-23(15)16-7-6-11(18)9-13(16)19/h6-7,9-10,14H,2-5,8H2,1H3,(H2,20,22,24)
• InChIKey: YXHNXSXTXNSISV-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-propylurea
• IUPAC传统名: 1-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-propylurea
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-propylurea

理论计算性质

JChem

• Acid pKa: 13.546918
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8113546
• LogD (pH = 7.4): 2.8114295
• Log P: 2.8114307
• 摩尔折射率: 87.829 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.4
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4