{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}urea

• ChemBase编号: 780958
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C15H25N5O/c1-15(2,3)20-11-13(10-18-20)12-4-7-19(8-5-12)9-6-17-14(16)21/h4,10-11H,5-9H2,1-3H3,(H3,16,17,21)
• InChIKey: YSOLPGRSBCIEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}urea
• IUPAC传统名: 2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethylurea
• 别名: N-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 15.023742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3392179
• LogD (pH = 7.4): 0.23740567
• Log P: 0.5205569
• 摩尔折射率: 96.249 cm^3
• 极化性: 32.12854 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.11
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5