2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-imidazole

• ChemBase编号: 369495
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(n(c(cn1)CN1C(c2n(ccc2)CC1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C17H26N4O3S/c1-4-25(22,23)17-18-12-15(21(17)10-11-24-3)13-20-9-8-19-7-5-6-16(19)14(20)2/h5-7,12,14H,4,8-11,13H2,1-3H3
• InChIKey: KNSPKPDNMOSMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)imidazole
• 别名: 2-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1071672
• LogD (pH = 7.4): 1.1193569
• Log P: 1.1195145
• 摩尔折射率: 98.1111 cm^3
• 极化性: 38.365074 Å^3
• 极化表面积: 69.36 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: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -0.75
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5