2-cyclopropylmethanesulfonyl-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-(2-methoxyethyl)-1H-imidazole

• ChemBase编号: 364813
• 分子式: C21H28FN3O3S
• 平均质量: 421.5287232
• 单一同位素质量: 421.18354099
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C(c2ccc(cc2)F)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O3S/c1-28-12-11-25-19(13-23-21(25)29(26,27)15-16-4-5-16)14-24-10-2-3-20(24)17-6-8-18(22)9-7-17/h6-9,13,16,20H,2-5,10-12,14-15H2,1H3
• InChIKey: MQSKXGHSKIHMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropylmethanesulfonyl-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-(2-methoxyethyl)-1H-imidazole
• IUPAC传统名: 2-cyclopropylmethanesulfonyl-5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-1-(2-methoxyethyl)imidazole
• 别名: 2-[(cyclopropylmethyl)sulfonyl]-5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1-(2-methoxyethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4969416
• LogD (pH = 7.4): 2.6800253
• Log P: 2.6829388
• 摩尔折射率: 110.7493 cm^3
• 极化性: 43.36139 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.23
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8