3-(1-ethyl-1H-pyrazol-5-yl)-1-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}urea

• ChemBase编号: 357494
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)Nc1n(ncc1)CC)c1ccccc1
• Canonical SMILES: CCn1nccc1NC(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C21H28N6O/c1-2-27-18(8-9-22-27)23-20(28)24-19-16-12-25-10-11-26(13-16)15-21(19,14-25)17-6-4-3-5-7-17/h3-9,16,19H,2,10-15H2,1H3,(H2,23,24,28)
• InChIKey: BUSPWNNHFZVAMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-5-yl)-1-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}urea
• IUPAC传统名: 3-(2-ethylpyrazol-3-yl)-1-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}urea
• 别名: N-(1-ethyl-1H-pyrazol-5-yl)-N'-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)urea

理论计算性质

JChem

• Acid pKa: 13.321384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7525041
• LogD (pH = 7.4): 0.014104269
• Log P: 1.1860826
• 摩尔折射率: 120.9606 cm^3
• 极化性: 41.948463 Å^3
• 极化表面积: 65.43 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: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.08
• 极化表面积: 65.43 Å^2
• 可自由旋转的化学键: 4