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

• ChemBase编号: 522587
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(c(n(nc1C)CC)C)CN(C/C=C/c1occc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)C/C=C/c1ccco1
• InChI: InChI=1S/C18H27N3O2/c1-5-21-16(3)18(15(2)19-21)14-20(11-13-22-4)10-6-8-17-9-7-12-23-17/h6-9,12H,5,10-11,13-14H2,1-4H3/b8-6+
• InChIKey: UNBXTHBSTPLDHU-SOFGYWHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3998445
• LogD (pH = 7.4): 2.031688
• Log P: 2.377902
• 摩尔折射率: 106.3595 cm^3
• 极化性: 35.660736 Å^3
• 极化表面积: 43.43 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.82
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 9