3-(1-{1-[2-(diethylamino)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea

• ChemBase编号: 650722
• 分子式: C22H32N6O2
• 平均质量: 412.52848
• 单一同位素质量: 412.25867429
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN(CC)CC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)CC
• InChI: InChI=1S/C22H32N6O2/c1-4-26(5-2)16-21(29)27-14-11-18(12-15-27)28-20(10-13-23-28)25-22(30)24-19-9-7-6-8-17(19)3/h6-10,13,18H,4-5,11-12,14-16H2,1-3H3,(H2,24,25,30)
• InChIKey: SAZALFPSQLNFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[2-(diethylamino)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methylphenyl)urea
• IUPAC传统名: 3-(2-{1-[2-(diethylamino)acetyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methylphenyl)urea
• 别名: N-{1-[1-(N,N-diethylglycyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.707548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50320804
• LogD (pH = 7.4): 1.2654164
• Log P: 2.0080426
• 摩尔折射率: 131.8992 cm^3
• 极化性: 44.926586 Å^3
• 极化表面积: 82.5 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.72
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4