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

• ChemBase编号: 465816
• 分子式: C12H21N3O
• 平均质量: 223.31464
• 单一同位素质量: 223.16846231
• SMILES: c1(c(nn(c1)CC=C)C)CNCCOCC
• Canonical SMILES: Cc1nn(cc1CNCCOCC)CC=C
• InChI: InChI=1S/C12H21N3O/c1-4-7-15-10-12(11(3)14-15)9-13-6-8-16-5-2/h4,10,13H,1,5-9H2,2-3H3
• InChIKey: BUVIWNLVVZDXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7066852
• LogD (pH = 7.4): -0.04981635
• Log P: 1.1319071
• 摩尔折射率: 77.7557 cm^3
• 极化性: 25.602022 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -0.83
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8