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

• ChemBase编号: 534659
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(NC(=O)N(CCCc2cn(nc2)C)C)n(ncc1)Cc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)Nc1ccnn1Cc1cccnc1)C
• InChI: InChI=1S/C18H23N7O/c1-23(10-4-6-16-12-21-24(2)13-16)18(26)22-17-7-9-20-25(17)14-15-5-3-8-19-11-15/h3,5,7-9,11-13H,4,6,10,14H2,1-2H3,(H,22,26)
• InChIKey: CMGDYTILFBQJAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.221866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0947313
• LogD (pH = 7.4): 1.232118
• Log P: 1.2342776
• 摩尔折射率: 122.8755 cm^3
• 极化性: 37.30992 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.04
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7