{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 735641
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nc(c[nH]1)C)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C21H33N5O2S/c1-16-10-22-20(24-16)14-25(2)13-19-11-23-21(29(27,28)15-18-8-9-18)26(19)12-17-6-4-3-5-7-17/h10-11,17-18H,3-9,12-15H2,1-2H3,(H,22,24)
• InChIKey: PZNDVXRJFJIJGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6821545
• LogD (pH = 7.4): 2.302148
• Log P: 2.321998
• 摩尔折射率: 114.8965 cm^3
• 极化性: 45.24835 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.31
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 9