2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol

• ChemBase编号: 444817
• 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)CNCC(c1n(ccn1)C)O
• Canonical SMILES: C=CCn1nc(c(c1)CNCC(c1nccn1C)O)C
• InChI: InChI=1S/C14H21N5O/c1-4-6-19-10-12(11(2)17-19)8-15-9-13(20)14-16-5-7-18(14)3/h4-5,7,10,13,15,20H,1,6,8-9H2,2-3H3
• InChIKey: KNQDMADZIKNUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-1-(1-methyl-1H-imidazol-2-yl)ethan-1-ol
• IUPAC传统名: 2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-1-(1-methylimidazol-2-yl)ethanol
• 别名: 2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-1-(1-methyl-1H-imidazol-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.211812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.662019
• LogD (pH = 7.4): -0.81197464
• Log P: 0.24677458
• 摩尔折射率: 89.7923 cm^3
• 极化性: 30.01433 Å^3
• 极化表面积: 67.9 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: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -1.03
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 7