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

• ChemBase编号: 498234
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CC
• InChI: InChI=1S/C20H28N4O/c1-5-23(6-2)20(25)22-18-8-7-9-19-17(18)13-21-24(19)16-11-10-14(3)15(4)12-16/h10-13,18H,5-9H2,1-4H3,(H,22,25)
• InChIKey: DQCNKAYPOKMONS-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]-3,3-diethylurea
• IUPAC传统名: 1-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,3-diethylurea
• 别名: N'-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N,N-diethylurea

理论计算性质

JChem

• Acid pKa: 15.224502
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6107504
• LogD (pH = 7.4): 3.6108303
• Log P: 3.6108313
• 摩尔折射率: 102.5999 cm^3
• 极化性: 39.042587 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.47
• LOG S: -5.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4