[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 363580
• 分子式: C19H33N5O3S
• 平均质量: 411.56202
• 单一同位素质量: 411.23041094
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(Cc1c([nH]nc1C)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H33N5O3S/c1-14(2)7-10-28(25,26)19-20-11-17(24(19)8-9-27-6)12-23(5)13-18-15(3)21-22-16(18)4/h11,14H,7-10,12-13H2,1-6H3,(H,21,22)
• InChIKey: HMCDQWRRHQRAAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl})methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.321578
• LogD (pH = 7.4): 1.53657
• Log P: 1.5401287
• 摩尔折射率: 113.2305 cm^3
• 极化性: 43.64017 Å^3
• 极化表面积: 93.11 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: 1
• Log P: 1.66
• LOG S: -1.92
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9