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

• ChemBase编号: 602180
• 分子式: C21H34N4O3S
• 平均质量: 422.58466
• 单一同位素质量: 422.23516197
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(C=O)CCC1)CC1CCCCC1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H34N4O3S/c26-17-24-10-4-9-23(11-12-24)15-20-13-22-21(29(27,28)16-19-7-8-19)25(20)14-18-5-2-1-3-6-18/h13,17-19H,1-12,14-16H2
• InChIKey: RCKCWYIJWAIHBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5431281
• LogD (pH = 7.4): 1.5960153
• Log P: 1.596733
• 摩尔折射率: 114.1068 cm^3
• 极化性: 44.936398 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -0.54
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7