2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1H-imidazole

• ChemBase编号: 652793
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1Cc2c(c3c([nH]2)cccc3)CC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N4O3S/c1-29-11-10-26-17(12-23-22(26)30(27,28)15-16-6-7-16)13-25-9-8-19-18-4-2-3-5-20(18)24-21(19)14-25/h2-5,12,16,24H,6-11,13-15H2,1H3
• InChIKey: SXUORDBPLIOFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-5-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}imidazole
• 别名: 2-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.447891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.129482
• LogD (pH = 7.4): 2.1332755
• Log P: 2.133324
• 摩尔折射率: 117.5953 cm^3
• 极化性: 46.944836 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.27
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 7