4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 640408
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2c(OC)cccc2)C(C(=O)NCC1)C(C)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCNC(=O)C1C(C)C
• InChI: InChI=1S/C19H24N4O4/c1-12(2)17-18(24)20-8-9-23(17)19(25)14-10-13(21-22-14)11-27-16-7-5-4-6-15(16)26-3/h4-7,10,12,17H,8-9,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: LALNIYYLLBLZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-3-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-isopropyl-4-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-one
• 别名: 3-isopropyl-4-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.067425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4698429
• LogD (pH = 7.4): 1.4689454
• Log P: 1.4698555
• 摩尔折射率: 99.9857 cm^3
• 极化性: 38.0289 Å^3
• 极化表面积: 96.55 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: 2
• Log P: -1.02
• LOG S: -2.35
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6