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

• ChemBase编号: 328704
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c12c(C(NC(=O)NC(C)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: CC(NC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-12(2)22-18(25)23-16-9-19(3,4)10-17-15(16)11-21-24(17)14-7-5-6-13(20)8-14/h5-8,11-12,16H,9-10H2,1-4H3,(H2,22,23,25)
• InChIKey: SARQNDPIWITOIK-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-(propan-2-yl)urea
• IUPAC传统名: 1-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-isopropylurea
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 14.230352
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.149772
• LogD (pH = 7.4): 3.1498466
• Log P: 3.1498475
• 摩尔折射率: 96.5311 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.82
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3