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

• ChemBase编号: 366205
• 分子式: C19H31N5O3S
• 平均质量: 409.54614
• 单一同位素质量: 409.21476088
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1n[nH]c(c1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C19H31N5O3S/c1-15-11-16(22-21-15)13-23(2)14-17-12-20-19(24(17)9-6-10-27-3)28(25,26)18-7-4-5-8-18/h11-12,18H,4-10,13-14H2,1-3H3,(H,21,22)
• InChIKey: GQUYWMJOISRQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-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): 1.4169068
• LogD (pH = 7.4): 1.4457823
• Log P: 1.4461632
• 摩尔折射率: 110.8902 cm^3
• 极化性: 42.999092 Å^3
• 极化表面积: 93.11 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: 7
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.22
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9