3-(1-butyl-1H-pyrazol-5-yl)-1-[cyclopropyl(4-methylpyridin-2-yl)methyl]urea

• ChemBase编号: 553394
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(NC(=O)NC(C2CC2)c2nccc(c2)C)n(ncc1)CCCC
• Canonical SMILES: CCCCn1nccc1NC(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C18H25N5O/c1-3-4-11-23-16(8-10-20-23)21-18(24)22-17(14-5-6-14)15-12-13(2)7-9-19-15/h7-10,12,14,17H,3-6,11H2,1-2H3,(H2,21,22,24)
• InChIKey: IALIRMKPVYCJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-pyrazol-5-yl)-1-[cyclopropyl(4-methylpyridin-2-yl)methyl]urea
• IUPAC传统名: 3-(2-butylpyrazol-3-yl)-1-[cyclopropyl(4-methylpyridin-2-yl)methyl]urea
• 别名: N-(1-butyl-1H-pyrazol-5-yl)-N'-[cyclopropyl(4-methylpyridin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.298383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9605906
• LogD (pH = 7.4): 3.0353158
• Log P: 3.0363643
• 摩尔折射率: 105.1867 cm^3
• 极化性: 35.693077 Å^3
• 极化表面积: 71.84 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: 2.78
• LOG S: -2.66
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7