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

• ChemBase编号: 698654
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(nn(c1)CC=C)C)CNCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c1-4-7-23-14-17(16(3)21-23)12-20-13-18(19-6-5-15(2)25-19)22-8-10-24-11-9-22/h4-6,14,18,20H,1,7-13H2,2-3H3
• InChIKey: GVXFSWVYGXMOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(5-methyl-2-furyl)-2-morpholin-4-ylethanamine

理论计算性质

Provided by Chembridge

• Log P: 2.11
• LOG S: -2.51
• 极化表面积: 55.46 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 110.8806 cm^3
• 极化性: 38.303745 Å^3
• 极化表面积: 55.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2243515
• LogD (pH = 7.4): 0.42032105
• Log P: 1.6662669