3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(4-fluoro-3-methylphenyl)urea

• ChemBase编号: 847913
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1cc(c(cc1)F)C)C1CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)F)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H21FN4O/c1-12-11-14(5-6-15(12)18)21-17(23)19-8-2-10-22-16(7-9-20-22)13-3-4-13/h5-7,9,11,13H,2-4,8,10H2,1H3,(H2,19,21,23)
• InChIKey: KRKXWNDTEYIKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(4-fluoro-3-methylphenyl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(4-fluoro-3-methylphenyl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(4-fluoro-3-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.906115
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6697938
• LogD (pH = 7.4): 2.6700776
• Log P: 2.6700814
• 摩尔折射率: 99.9529 cm^3
• 极化性: 32.591484 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.53
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6