5-methyl-4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 659579
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H21N5O2/c1-11-4-3-5-17-15(11)21-8-6-20(7-9-21)14(22)10-13-12(2)18-19-16(13)23/h3-5H,6-10H2,1-2H3,(H2,18,19,23)
• InChIKey: UIMGNARPMKJGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-methyl-4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydropyrazol-3-one
• 别名: 5-methyl-4-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.958586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9767293
• LogD (pH = 7.4): -0.03822252
• Log P: -0.10553259
• 摩尔折射率: 99.4462 cm^3
• 极化性: 32.635075 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.37
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3