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

• ChemBase编号: 756519
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNCc1cn(nc1C)CC=C
• InChI: InChI=1S/C14H21N5O/c1-4-5-19-9-12(11(2)18-19)7-15-8-13-6-14(10-20-3)17-16-13/h4,6,9,15H,1,5,7-8,10H2,2-3H3,(H,16,17)
• InChIKey: KOUTZIFLIMXVJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.784039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0040793
• LogD (pH = 7.4): 0.50083315
• Log P: 0.72798157
• 摩尔折射率: 91.186 cm^3
• 极化性: 30.156582 Å^3
• 极化表面积: 67.76 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: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -1.21
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 8