3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-methyl-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 533842
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(NC(=O)N(Cc2noc(c2)C(C)C)C)n(ncc1C)C1CCCC1
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C18H27N5O2/c1-12(2)16-9-14(21-25-16)11-22(4)18(24)20-17-13(3)10-19-23(17)15-7-5-6-8-15/h9-10,12,15H,5-8,11H2,1-4H3,(H,20,24)
• InChIKey: MZINYNNYQXJSMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-methyl-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-1-methylurea
• 别名: N'-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.754681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9675312
• LogD (pH = 7.4): 2.9675832
• Log P: 2.9675841
• 摩尔折射率: 108.6799 cm^3
• 极化性: 36.209614 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.86
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5