3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(4-ethoxy-2-fluorophenyl)urea

• ChemBase编号: 647268
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1c(cc(cc1)OCC)F)C1CC1
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H23FN4O2/c1-2-25-14-6-7-16(15(19)12-14)22-18(24)20-9-3-11-23-17(8-10-21-23)13-4-5-13/h6-8,10,12-13H,2-5,9,11H2,1H3,(H2,20,22,24)
• InChIKey: COMBNLWNUQKLPG-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-ethoxy-2-fluorophenyl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(4-ethoxy-2-fluorophenyl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(4-ethoxy-2-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.748818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3555088
• LogD (pH = 7.4): 2.3557746
• Log P: 2.3557966
• 摩尔折射率: 106.1235 cm^3
• 极化性: 35.205612 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.13
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8