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

• ChemBase编号: 417776
• 分子式: C23H37N5O2S
• 平均质量: 447.63718
• 单一同位素质量: 447.26679645
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1n[nH]c(c1)CCC)C)CC1CCCCC1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)C
• InChI: InChI=1S/C23H37N5O2S/c1-3-7-20-12-21(26-25-20)15-27(2)16-22-13-24-23(31(29,30)17-19-10-11-19)28(22)14-18-8-5-4-6-9-18/h12-13,18-19H,3-11,14-17H2,1-2H3,(H,25,26)
• InChIKey: WJELDTUPUPLFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: ({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.405365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7596219
• LogD (pH = 7.4): 3.787867
• Log P: 3.7882395
• 摩尔折射率: 125.4631 cm^3
• 极化性: 48.915855 Å^3
• 极化表面积: 83.88 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: 6
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.27
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 9