3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[3-(pyridin-2-yl)propyl]urea

• ChemBase编号: 636349
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)NCCCc1ncccc1
• Canonical SMILES: CC(Cn1nc(cc1NC(=O)NCCCc1ccccn1)C)C
• InChI: InChI=1S/C17H25N5O/c1-13(2)12-22-16(11-14(3)21-22)20-17(23)19-10-6-8-15-7-4-5-9-18-15/h4-5,7,9,11,13H,6,8,10,12H2,1-3H3,(H2,19,20,23)
• InChIKey: WQOHVUIGMPHPHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[3-(pyridin-2-yl)propyl]urea
• IUPAC传统名: 3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1-[3-(pyridin-2-yl)propyl]urea
• 别名: N-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N'-(3-pyridin-2-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.3278675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0599391
• LogD (pH = 7.4): 2.107218
• Log P: 2.1078577
• 摩尔折射率: 102.3747 cm^3
• 极化性: 34.579136 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: 2.73
• LOG S: -2.53
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7