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

• ChemBase编号: 721660
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(CCCc1nccn1C)C)C
• InChI: InChI=1S/C16H25N5/c1-5-9-21-13-15(14(2)18-21)12-19(3)10-6-7-16-17-8-11-20(16)4/h5,8,11,13H,1,6-7,9-10,12H2,2-4H3
• InChIKey: PWTPXKKTYAHYGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1499898
• LogD (pH = 7.4): 0.21370365
• Log P: 1.6336422
• 摩尔折射率: 98.5038 cm^3
• 极化性: 33.005478 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 1.39
• LOG S: -1.48
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8