{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 789143
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C17H21N5O/c1-13-10-14(20-19-13)11-21(2)12-17-18-8-9-22(17)15-4-6-16(23-3)7-5-15/h4-10H,11-12H2,1-3H3,(H,19,20)
• InChIKey: DZFBLNXWKDCDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[1-(4-methoxyphenyl)imidazol-2-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.485275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4139224
• LogD (pH = 7.4): 1.8909751
• Log P: 1.9029926
• 摩尔折射率: 101.2668 cm^3
• 极化性: 35.14319 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.84
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6