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

• ChemBase编号: 526697
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)Nc1cc(nn1C)c1ccccn1)CC
• InChI: InChI=1S/C15H21N5O2/c1-4-11(10-22-3)17-15(21)18-14-9-13(19-20(14)2)12-7-5-6-8-16-12/h5-9,11H,4,10H2,1-3H3,(H2,17,18,21)
• InChIKey: BSFVXVOVOUGNHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.21557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7115884
• LogD (pH = 7.4): 1.7116123
• Log P: 1.7116133
• 摩尔折射率: 94.8727 cm^3
• 极化性: 33.03249 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.42
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6