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

• ChemBase编号: 558384
• 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(Cc1cn(nc1)C)C(C)C)CC1CCCCC1
• Canonical SMILES: CC(N(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C23H37N5O2S/c1-18(2)27(14-21-11-25-26(3)13-21)16-22-12-24-23(31(29,30)17-20-9-10-20)28(22)15-19-7-5-4-6-8-19/h11-13,18-20H,4-10,14-17H2,1-3H3
• InChIKey: LSHSEZFIIIKGDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.052685
• LogD (pH = 7.4): 3.4294555
• Log P: 3.4371743
• 摩尔折射率: 136.094 cm^3
• 极化性: 48.913765 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.92
• LOG S: -2.25
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9