[(3-cyclopropyl-1H-pyrazol-5-yl)methyl](methyl)amine

• ChemBase编号: 51088
• 分子式: C8H13N3
• 平均质量: 151.20892
• 单一同位素质量: 151.11094743
• SMILES: c1([nH]nc(c1)CNC)C1CC1
• Canonical SMILES: CNCc1cc([nH]n1)C1CC1
• InChI: InChI=1S/C8H13N3/c1-9-5-7-4-8(11-10-7)6-2-3-6/h4,6,9H,2-3,5H2,1H3,(H,10,11)
• InChIKey: DLFXPNWNGBVXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1H-pyrazol-5-yl)methyl](methyl)amine; [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amine
• IUPAC传统名: [(5-cyclopropyl-2H-pyrazol-3-yl)methyl](methyl)amine; [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amine
• 别名: 1-(3-cyclopropyl-1H-pyrazol-5-yl)-N-methylmethanamine; 1-(5-Cyclopropyl-1H-pyrazol-3-yl)-N-methylmethanamine

登记号

• CAS号: 1232136-97-8
• MDL号: MFCD14628644
• PubChem SID: 162055851
• PubChem CID: 44236867

理论计算性质

• Acid pKa: 14.255876
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.2087138
• LogD (pH = 7.4): -0.5734602
• Log P: 0.6669462
• 摩尔折射率: 44.8616 cm^3
• 极化性: 17.055313 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false