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

• ChemBase编号: 527685
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1oc(c2[nH]ncc2)cc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C19H27N5O2/c1-5-24-15(3)17(14(2)22-24)13-23(10-11-25-4)12-16-6-7-19(26-16)18-8-9-20-21-18/h6-9H,5,10-13H2,1-4H3,(H,20,21)
• InChIKey: PDEMJELQMNRUJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.222373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5209722
• LogD (pH = 7.4): 1.150696
• Log P: 1.5593979
• 摩尔折射率: 114.6195 cm^3
• 极化性: 39.90116 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.9
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 9