1-(6-chloro-2-methylpyridin-3-yl)-3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]urea

• ChemBase编号: 381494
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1c(nc(cc1)Cl)C)C1CC1
• Canonical SMILES: O=C(Nc1ccc(nc1C)Cl)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C16H20ClN5O/c1-11-13(5-6-15(17)20-11)21-16(23)18-8-2-10-22-14(7-9-19-22)12-3-4-12/h5-7,9,12H,2-4,8,10H2,1H3,(H2,18,21,23)
• InChIKey: UBTHSZUVMUKXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]urea
• IUPAC传统名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[3-(5-cyclopropylpyrazol-1-yl)propyl]urea
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-N'-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.425213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7515721
• LogD (pH = 7.4): 1.7518699
• Log P: 1.7518777
• 摩尔折射率: 102.996 cm^3
• 极化性: 33.97688 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.34
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6