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

• ChemBase编号: 678462
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)NCC
• Canonical SMILES: CCNC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N4O/c1-4-19-18(23)21-16-6-5-7-17-15(16)11-20-22(17)14-9-8-12(2)13(3)10-14/h8-11,16H,4-7H2,1-3H3,(H2,19,21,23)
• InChIKey: MTILTRZATRRYLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.92162
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0302665
• LogD (pH = 7.4): 3.0303462
• Log P: 3.030347
• 摩尔折射率: 92.9546 cm^3
• 极化性: 35.355415 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: 3.13
• LOG S: -4.15
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3