5-chloro-2-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 591813
• 分子式: C21H28ClN3O2S
• 平均质量: 421.98392
• 单一同位素质量: 421.15907583
• SMILES: c1(n(c(cn1)CN1Cc2c(CC1)c(Cl)ccc2)CC1CCCCC1)S(=O)(=O)C
• Canonical SMILES: Clc1cccc2c1CCN(C2)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C21H28ClN3O2S/c1-28(26,27)21-23-12-18(25(21)13-16-6-3-2-4-7-16)15-24-11-10-19-17(14-24)8-5-9-20(19)22/h5,8-9,12,16H,2-4,6-7,10-11,13-15H2,1H3
• InChIKey: URFSQXBLCIZYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{[1-(cyclohexylmethyl)-2-methanesulfonyl-1H-imidazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-{[3-(cyclohexylmethyl)-2-methanesulfonylimidazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-2-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 19.311176
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9121773
• LogD (pH = 7.4): 3.9466403
• Log P: 3.9470978
• 摩尔折射率: 114.2786 cm^3
• 极化性: 44.76846 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -2.92
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4