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

• ChemBase编号: 559665
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c2c(cn1)C(NC(=O)NC(C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CC(NC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C)C
• InChI: InChI=1S/C19H26N4O/c1-12(2)21-19(24)22-16-8-6-10-18-15(16)11-20-23(18)17-9-5-7-13(3)14(17)4/h5,7,9,11-12,16H,6,8,10H2,1-4H3,(H2,21,22,24)
• InChIKey: BMTORCHEXGLUHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.944008
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.446842
• LogD (pH = 7.4): 3.446921
• Log P: 3.4469223
• 摩尔折射率: 97.3734 cm^3
• 极化性: 37.200188 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: 3.47
• LOG S: -4.54
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3