1,5-dimethyl-2-phenyl-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 369734
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(c2nccs2)CCCC1
• Canonical SMILES: Cc1c(CN2CCCCC2c2nccs2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-15-17(20(25)24(22(15)2)16-8-4-3-5-9-16)14-23-12-7-6-10-18(23)19-21-11-13-26-19/h3-5,8-9,11,13,18H,6-7,10,12,14H2,1-2H3
• InChIKey: XTPYAUVZPPPGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79197544
• LogD (pH = 7.4): 2.3204935
• Log P: 2.5612526
• 摩尔折射率: 105.3107 cm^3
• 极化性: 40.109993 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4