3-tert-butyl-1-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)urea

• ChemBase编号: 420523
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(cn(nc1)C=C)CN1CCC(CNC(=O)NC(C)(C)C)CC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC(CC1)CNC(=O)NC(C)(C)C
• InChI: InChI=1S/C17H29N5O/c1-5-22-13-15(11-19-22)12-21-8-6-14(7-9-21)10-18-16(23)20-17(2,3)4/h5,11,13-14H,1,6-10,12H2,2-4H3,(H2,18,20,23)
• InChIKey: ASLJUFGVEZZLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)urea
• IUPAC传统名: 3-tert-butyl-1-({1-[(1-ethenylpyrazol-4-yl)methyl]piperidin-4-yl}methyl)urea
• 别名: N-(tert-butyl)-N'-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}methyl)urea

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.045936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3482751
• LogD (pH = 7.4): 0.4258453
• Log P: 1.2818924
• 摩尔折射率: 104.2189 cm^3
• 极化性: 35.888184 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.61
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6