(cyclopropylmethyl)({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)propylamine

• ChemBase编号: 460604
• 分子式: C21H30FN3O2S
• 平均质量: 407.5452032
• 单一同位素质量: 407.20427644
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC1CC1)CCC)Cc1c(F)cccc1
• Canonical SMILES: CCCN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)CC1CC1
• InChI: InChI=1S/C21H30FN3O2S/c1-4-11-24(13-17-9-10-17)15-19-12-23-21(28(26,27)16(2)3)25(19)14-18-7-5-6-8-20(18)22/h5-8,12,16-17H,4,9-11,13-15H2,1-3H3
• InChIKey: NAPMPEQWTOXWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)propylamine
• IUPAC传统名: (cyclopropylmethyl)({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)propylamine
• 别名: (cyclopropylmethyl){[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}propylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3306985
• LogD (pH = 7.4): 3.8417594
• Log P: 4.0692525
• 摩尔折射率: 110.8516 cm^3
• 极化性: 43.369926 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -2.47
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7