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

• ChemBase编号: 711880
• 分子式: C18H29N5
• 平均质量: 315.45636
• 单一同位素质量: 315.24229595
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c(nn(c1)CC=C)C)CC
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1c(C)nn(c1C)CC)CC
• InChI: InChI=1S/C18H29N5/c1-7-10-22-12-17(14(4)19-22)11-21(8-2)13-18-15(5)20-23(9-3)16(18)6/h7,12H,1,8-11,13H2,2-6H3
• InChIKey: BWGXCMHHJTWWRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.287729
• LogD (pH = 7.4): 1.9719498
• Log P: 2.4020033
• 摩尔折射率: 120.0127 cm^3
• 极化性: 36.600708 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.6
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8