3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-fluoropyridin-3-yl)-3-methylurea

• ChemBase编号: 589259
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: C(=O)(Nc1c(nccc1)F)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1cccnc1F
• InChI: InChI=1S/C15H20FN5O/c1-15(2,3)12-8-10(19-20-12)9-21(4)14(22)18-11-6-5-7-17-13(11)16/h5-8H,9H2,1-4H3,(H,18,22)(H,19,20)
• InChIKey: DJNMKKPQVWFWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-fluoropyridin-3-yl)-3-methylurea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-(2-fluoropyridin-3-yl)-3-methylurea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-(2-fluoropyridin-3-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.706466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5227232
• LogD (pH = 7.4): 2.523077
• Log P: 2.5232878
• 摩尔折射率: 84.9367 cm^3
• 极化性: 30.68146 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.78
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4