N-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 536973
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: c1(n(c(cn1)CN(Cc1c(n(nc1C)C)C)C1CC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN(C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H31N5O2S/c1-13(2)10-24-17(9-20-19(24)27(6,25)26)11-23(16-7-8-16)12-18-14(3)21-22(5)15(18)4/h9,13,16H,7-8,10-12H2,1-6H3
• InChIKey: GTSIUQSYVYFPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• Acid pKa: 19.311184
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4310062
• LogD (pH = 7.4): 1.6538146
• Log P: 1.6575407
• 摩尔折射率: 120.0192 cm^3
• 极化性: 42.12702 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.05
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6