{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 541715
• 分子式: C20H33N5O3S
• 平均质量: 423.57272
• 单一同位素质量: 423.23041094
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(Cc1n[nH]c(c1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C20H33N5O3S/c1-16-12-17(23-22-16)14-24(2)15-18-13-21-20(25(18)10-11-28-3)29(26,27)19-8-6-4-5-7-9-19/h12-13,19H,4-11,14-15H2,1-3H3,(H,22,23)
• InChIKey: HNBVMKWLWXNZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.485281
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.246286
• LogD (pH = 7.4): 2.2749627
• Log P: 2.2753408
• 摩尔折射率: 115.2268 cm^3
• 极化性: 44.8346 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.47
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8