{[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 352561
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: c1(n(c(cn1)CN(Cc1n[nH]c(c1)CCC)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cnc(n1CCCOC)S(=O)(=O)C)C
• InChI: InChI=1S/C17H29N5O3S/c1-5-7-14-10-15(20-19-14)12-21(2)13-16-11-18-17(26(4,23)24)22(16)8-6-9-25-3/h10-11H,5-9,12-13H2,1-4H3,(H,19,20)
• InChIKey: AFOGCOMKJLZJSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7254403
• LogD (pH = 7.4): 0.75380003
• Log P: 0.75417393
• 摩尔折射率: 103.768 cm^3
• 极化性: 40.0481 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.88
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7