N,N-diethyl-1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)pyrrolidin-3-amine

• ChemBase编号: 590809
• 分子式: C22H33FN4O2S
• 平均质量: 436.5864232
• 单一同位素质量: 436.23082554
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CC(CC1)N(CC)CC)Cc1c(F)cccc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)CC
• InChI: InChI=1S/C22H33FN4O2S/c1-5-26(6-2)19-11-12-25(15-19)16-20-13-24-22(30(28,29)17(3)4)27(20)14-18-9-7-8-10-21(18)23/h7-10,13,17,19H,5-6,11-12,14-16H2,1-4H3
• InChIKey: NVTVDQKCYJMZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12573786
• LogD (pH = 7.4): 1.8540425
• Log P: 3.089807
• 摩尔折射率: 119.7199 cm^3
• 极化性: 46.736526 Å^3
• 极化表面积: 58.44 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: 3.71
• LOG S: -0.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5