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

• ChemBase编号: 752271
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)CNC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H26N6O3/c1-20-13-18(26)24-11-8-14(9-12-24)25-17(7-10-21-25)23-19(27)22-15-5-3-4-6-16(15)28-2/h3-7,10,14,20H,8-9,11-13H2,1-2H3,(H2,22,23,27)
• InChIKey: MNXIQHOCCQGBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-3-(1-{1-[2-(methylamino)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(2-methoxyphenyl)-3-(2-{1-[2-(methylamino)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(2-methoxyphenyl)-N'-{1-[1-(N-methylglycyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

理论计算性质

JChem

• Acid pKa: 10.726569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7355947
• LogD (pH = 7.4): -1.1841664
• Log P: 0.14159112
• 摩尔折射率: 118.5293 cm^3
• 极化性: 40.184967 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.91
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6