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

• ChemBase编号: 529216
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c12c(C(NC(=O)NCCC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: CCCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O/c1-4-8-21-18(25)23-16-10-19(2,3)11-17-15(16)12-22-24(17)14-7-5-6-13(20)9-14/h5-7,9,12,16H,4,8,10-11H2,1-3H3,(H2,21,23,25)
• InChIKey: DDEVSTFYXXKVTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-propylurea
• IUPAC传统名: 1-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-propylurea
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-propylurea

理论计算性质

JChem

• Acid pKa: 14.27476
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2557192
• LogD (pH = 7.4): 3.255794
• Log P: 3.255795
• 摩尔折射率: 96.6363 cm^3
• 极化性: 37.009098 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: 3.82
• LOG S: -4.97
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4