1-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 354793
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C21H26N6O/c1-21(2,3)13-18(15-8-7-10-22-14-15)24-20(28)25-19-12-17(26-27(19)4)16-9-5-6-11-23-16/h5-12,14,18H,13H2,1-4H3,(H2,24,25,28)
• InChIKey: VRLQLFMBAGRPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-[2-methyl-5-(pyridin-2-yl)pyrazol-3-yl]urea
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-N'-(1-methyl-3-pyridin-2-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.205553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2282455
• LogD (pH = 7.4): 3.296068
• Log P: 3.2970243
• 摩尔折射率: 119.9096 cm^3
• 极化性: 42.88046 Å^3
• 极化表面积: 84.73 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: 2.68
• LOG S: -2.95
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6