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

• ChemBase编号: 674714
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CNCCN1CCOCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCN1CCOCC1
• InChI: InChI=1S/C14H24N4O/c1-3-5-18-12-14(13(2)16-18)11-15-4-6-17-7-9-19-10-8-17/h3,12,15H,1,4-11H2,2H3
• InChIKey: LOXGPQLAQRKUPF-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-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[2-(morpholin-4-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-morpholin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3932793
• LogD (pH = 7.4): -0.8137565
• Log P: 0.6222188
• 摩尔折射率: 89.0572 cm^3
• 极化性: 30.08322 Å^3
• 极化表面积: 42.32 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: 0.99
• LOG S: -0.96
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7