{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine

• ChemBase编号: 500320
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: c1(n(c(cn1)CN(Cc1n[nH]c(c1)C1CC1)C)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H31N5O2S/c1-24(13-17-10-19(23-22-17)16-8-9-16)14-18-11-21-20(28(2,26)27)25(18)12-15-6-4-3-5-7-15/h10-11,15-16H,3-9,12-14H2,1-2H3,(H,22,23)
• InChIKey: JVAXJCBFVOHARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]methylamine
• 别名: 1-[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.073349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.284142
• LogD (pH = 7.4): 2.3117871
• Log P: 2.3121512
• 摩尔折射率: 111.6725 cm^3
• 极化性: 43.399662 Å^3
• 极化表面积: 83.88 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.33
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7