3-{[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)amino}propane-1,2-diol

• ChemBase编号: 380295
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CC(O)CO)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CC(CO)O)C
• InChI: InChI=1S/C17H31N3O4S/c1-3-4-8-20-15(10-19(2)11-16(22)12-21)9-18-17(20)25(23,24)13-14-6-5-7-14/h9,14,16,21-22H,3-8,10-13H2,1-2H3
• InChIKey: MIMLBBRQRVVZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)amino}propane-1,2-diol
• IUPAC传统名: 3-{[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)amino}propane-1,2-diol
• 别名: 3-[({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)(methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.997469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.48825067
• LogD (pH = 7.4): 0.8382878
• Log P: 0.8452055
• 摩尔折射率: 98.395 cm^3
• 极化性: 39.075592 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.08
• LOG S: -1.42
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 9