[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 448460
• 分子式: C20H33N5O2S
• 平均质量: 407.57332
• 单一同位素质量: 407.23549632
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1n[nH]c(c1)C1CC1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(Cc1n[nH]c(c1)C1CC1)C)C
• InChI: InChI=1S/C20H33N5O2S/c1-14(2)8-9-25-18(11-21-20(25)28(26,27)15(3)4)13-24(5)12-17-10-19(23-22-17)16-6-7-16/h10-11,14-16H,6-9,12-13H2,1-5H3,(H,22,23)
• InChIKey: UYVNHCRIWYHFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.073352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8586771
• LogD (pH = 7.4): 2.8861852
• Log P: 2.8865476
• 摩尔折射率: 113.3511 cm^3
• 极化性: 44.122803 Å^3
• 极化表面积: 83.88 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.28
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 8