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

• ChemBase编号: 581292
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1ccc(n2nccc2)cc1)C1CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cccn1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H22N6O/c26-19(20-10-1-14-25-18(9-12-22-25)15-3-4-15)23-16-5-7-17(8-6-16)24-13-2-11-21-24/h2,5-9,11-13,15H,1,3-4,10,14H2,(H2,20,23,26)
• InChIKey: UURSCDXOCGWRNH-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-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-[4-(pyrazol-1-yl)phenyl]urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-[4-(1H-pyrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.786224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0994318
• LogD (pH = 7.4): 2.0997722
• Log P: 2.0997765
• 摩尔折射率: 113.057 cm^3
• 极化性: 38.21835 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.92
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7