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

• ChemBase编号: 757431
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C20H29N3O3/c1-16-18(13-21(2)14-20(15-24)9-11-26-12-10-20)19(25)23(22(16)3)17-7-5-4-6-8-17/h4-8,24H,9-15H2,1-3H3
• InChIKey: CYKYPUSKBIVROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5333314
• LogD (pH = 7.4): -0.86222446
• Log P: 0.56151426
• 摩尔折射率: 103.7417 cm^3
• 极化性: 39.57927 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.38
• 极化表面积: 59.63 Å^2
• 可自由旋转的化学键: 6