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

• ChemBase编号: 503476
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1[nH]ncc1)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1ccn[nH]1)C
• InChI: InChI=1S/C18H29N5O3S/c1-22(13-15-8-9-20-21-15)14-16-12-19-18(23(16)10-5-11-26-2)27(24,25)17-6-3-4-7-17/h8-9,12,17H,3-7,10-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: ZQSQHXSTTBIEFO-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)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0220515
• LogD (pH = 7.4): 1.0842762
• Log P: 1.085131
• 摩尔折射率: 106.1402 cm^3
• 极化性: 41.240757 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: 1.0
• LOG S: -1.52
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 9