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

• ChemBase编号: 372027
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(OCC1)CN
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCOC(C1)CN)C
• InChI: InChI=1S/C13H22N4O/c1-3-4-17-9-12(11(2)15-17)8-16-5-6-18-13(7-14)10-16/h3,9,13H,1,4-8,10,14H2,2H3
• InChIKey: OQINOWSMMABBBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1031475
• LogD (pH = 7.4): -1.7636923
• Log P: 0.24940544
• 摩尔折射率: 83.9528 cm^3
• 极化性: 28.240799 Å^3
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: 0.21
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 5