3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase编号: 707314
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1cc2c(=O)ccoc2cc1)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(=O)cco2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H20N4O3/c24-17-7-11-26-18-5-4-14(12-15(17)18)22-19(25)20-8-1-10-23-16(6-9-21-23)13-2-3-13/h4-7,9,11-13H,1-3,8,10H2,(H2,20,22,25)
• InChIKey: XWSWPGXWUOUSIN-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-oxo-4H-chromen-6-yl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(4-oxochromen-6-yl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(4-oxo-4H-chromen-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.748444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7099051
• LogD (pH = 7.4): 1.710189
• Log P: 1.7101928
• 摩尔折射率: 109.9254 cm^3
• 极化性: 36.44924 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6