{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 319367
• 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(CCc1c[nH]nc1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CCc1c[nH]nc1)C
• InChI: InChI=1S/C19H31N5O3S/c1-23(10-8-16-12-21-22-13-16)15-17-14-20-19(24(17)9-5-11-27-2)28(25,26)18-6-3-4-7-18/h12-14,18H,3-11,15H2,1-2H3,(H,21,22)
• InChIKey: RUCKTKURSSHRIR-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)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5317878
• LogD (pH = 7.4): 1.4152465
• Log P: 1.4537911
• 摩尔折射率: 111.0177 cm^3
• 极化性: 43.00233 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: 1.1
• LOG S: -1.99
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 10