1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 845810
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)Nc1cn(nc1C)CC
• InChI: InChI=1S/C18H23N7O/c1-3-25-12-16(13(2)23-25)22-18(26)21-15-6-9-24(10-7-15)17-14(11-19)5-4-8-20-17/h4-5,8,12,15H,3,6-7,9-10H2,1-2H3,(H2,21,22,26)
• InChIKey: GIZXCQPGAAELCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(1-ethyl-3-methylpyrazol-4-yl)urea
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.295057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1667808
• LogD (pH = 7.4): 1.1678655
• Log P: 1.1679325
• 摩尔折射率: 112.5657 cm^3
• 极化性: 36.84911 Å^3
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.39
• 极化表面积: 98.87 Å^2
• 可自由旋转的化学键: 4