[5-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)furan-2-yl]methanol

• ChemBase编号: 578635
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1oc(cc1)CO)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1ccc(o1)CO
• InChI: InChI=1S/C16H25N3O2/c1-5-18(9-14-7-8-15(11-20)21-14)10-16-12(3)17-19(6-2)13(16)4/h7-8,20H,5-6,9-11H2,1-4H3
• InChIKey: JRPKPJQWLRNKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)furan-2-yl]methanol
• 别名: [5-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7907533
• LogD (pH = 7.4): 0.89372355
• Log P: 1.3244212
• 摩尔折射率: 96.4394 cm^3
• 极化性: 32.064255 Å^3
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.59
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7