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

• ChemBase编号: 589977
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)N)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NC(=O)NCCN1CCC(=CC1)c1cnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N5O/c19-18(20,21)15-2-1-3-16(10-15)26-12-14(11-24-26)13-4-7-25(8-5-13)9-6-23-17(22)27/h1-4,10-12H,5-9H2,(H3,22,23,27)
• InChIKey: HSUXGBPCNKUTPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.133077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16159478
• LogD (pH = 7.4): 1.7285551
• Log P: 2.0024042
• 摩尔折射率: 97.8754 cm^3
• 极化性: 36.141254 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.51
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5