N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

• ChemBase编号: 644099
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(c(nn(c1)CC=C)C)CNCCNC(=O)C
• Canonical SMILES: Cc1nn(cc1CNCCNC(=O)C)CC=C
• InChI: InChI=1S/C12H20N4O/c1-4-7-16-9-12(10(2)15-16)8-13-5-6-14-11(3)17/h4,9,13H,1,5-8H2,2-3H3,(H,14,17)
• InChIKey: HYILWKBDQFYPAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]acetamide
• 别名: N-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.674226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.894919
• LogD (pH = 7.4): -1.1963265
• Log P: -0.15606251
• 摩尔折射率: 79.3572 cm^3
• 极化性: 26.118202 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.23
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7