N-(3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)acetamide

• ChemBase编号: 503710
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C20H26N4O2/c1-14-5-7-16(8-6-14)18-12-22-23-20(18)17-4-3-11-24(13-17)19(26)9-10-21-15(2)25/h5-8,12,17H,3-4,9-11,13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: WFJFMESRWOINED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• IUPAC传统名: N-(3-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-oxopropyl)acetamide
• 别名: N-(3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.385505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.168351
• LogD (pH = 7.4): 1.1684165
• Log P: 1.1684173
• 摩尔折射率: 102.2683 cm^3
• 极化性: 39.950222 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5