methyl({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 662913
• 分子式: C20H33N5O3S
• 平均质量: 423.57272
• 单一同位素质量: 423.23041094
• SMILES: c1(n(c(cn1)CN(Cc1n[nH]c(c1)CCC)C)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CCC)C
• InChI: InChI=1S/C20H33N5O3S/c1-4-7-16-11-17(23-22-16)13-24(3)14-18-12-21-20(29(26,27)10-5-2)25(18)15-19-8-6-9-28-19/h11-12,19H,4-10,13-15H2,1-3H3,(H,22,23)
• InChIKey: QLTIXPHEELGKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl})[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: methyl({[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl})[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-(5-propyl-1H-pyrazol-3-yl)-N-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.405365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1628785
• LogD (pH = 7.4): 2.1909287
• Log P: 2.1912982
• 摩尔折射率: 115.3034 cm^3
• 极化性: 44.83407 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: 2.08
• LOG S: -2.79
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7