3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 738898
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cc(nn1C)c1cccnc1)C
• InChI: InChI=1S/C19H25N7O/c1-5-9-26-14(3)16(13(2)23-26)12-21-19(27)22-18-10-17(24-25(18)4)15-7-6-8-20-11-15/h6-8,10-11H,5,9,12H2,1-4H3,(H2,21,22,27)
• InChIKey: PVXQLIAKRGTMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]urea
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.250586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.776052
• LogD (pH = 7.4): 1.7959753
• Log P: 1.796236
• 摩尔折射率: 127.7882 cm^3
• 极化性: 40.334152 Å^3
• 极化表面积: 89.66 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: 2.05
• LOG S: -3.63
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6