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

• ChemBase编号: 391525
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H27N3O2S/c1-16-11-13-29-22(16)21(27)18-8-7-12-25(14-18)15-20-17(2)24(3)26(23(20)28)19-9-5-4-6-10-19/h4-6,9-11,13,18H,7-8,12,14-15H2,1-3H3
• InChIKey: VVMWDXCBMMIIKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57844
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1050546
• LogD (pH = 7.4): 2.850798
• Log P: 3.4520576
• 摩尔折射率: 118.2515 cm^3
• 极化性: 44.65465 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.65
• LOG S: -3.71
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 5