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

• ChemBase编号: 509213
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(cn(nc1)CCCC)C1=CCN(CC1)CCNC(=O)N
• Canonical SMILES: CCCCn1ncc(c1)C1=CCN(CC1)CCNC(=O)N
• InChI: InChI=1S/C15H25N5O/c1-2-3-7-20-12-14(11-18-20)13-4-8-19(9-5-13)10-6-17-15(16)21/h4,11-12H,2-3,5-10H2,1H3,(H3,16,17,21)
• InChIKey: VCPHCGXRXARIOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0723679
• LogD (pH = 7.4): 0.50580895
• Log P: 0.7904963
• 摩尔折射率: 96.317 cm^3
• 极化性: 32.12884 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.41
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7