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

• ChemBase编号: 598570
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1oc(cc1)C)C
• Canonical SMILES: CN(Cc1c(=O)n(n(c1C)C)c1ccccc1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H23N3O2/c1-14-10-11-17(24-14)12-20(3)13-18-15(2)21(4)22(19(18)23)16-8-6-5-7-9-16/h5-11H,12-13H2,1-4H3
• InChIKey: QDQNXLNHORJJHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26189083
• LogD (pH = 7.4): 1.471613
• Log P: 2.0267787
• 摩尔折射率: 96.4286 cm^3
• 极化性: 36.166126 Å^3
• 极化表面积: 39.93 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: 2.31
• LOG S: -3.55
• 极化表面积: 43.31 Å^2
• 可自由旋转的化学键: 5