3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 623247
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C21H32N6O/c1-4-11-27-17(3)20(16(2)25-27)24-21(28)23-15-19(18-9-8-10-22-14-18)26-12-6-5-7-13-26/h8-10,14,19H,4-7,11-13,15H2,1-3H3,(H2,23,24,28)
• InChIKey: FJRBGJPTBYYQSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.404343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.022433026
• LogD (pH = 7.4): 1.6879728
• Log P: 2.174787
• 摩尔折射率: 124.6986 cm^3
• 极化性: 42.660275 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.92
• LOG S: -3.2
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7