{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine

• ChemBase编号: 617246
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H27N5O/c1-21(13-17-18-8-9-22(17)10-11-23-2)12-16-14-6-4-3-5-7-15(14)19-20-16/h8-9H,3-7,10-13H2,1-2H3,(H,19,20)
• InChIKey: FPMRRKHVDDOLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({[1-(2-methoxyethyl)imidazol-2-yl]methyl})methylamine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl){[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 15.422958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2050225
• LogD (pH = 7.4): 1.797129
• Log P: 1.8170851
• 摩尔折射率: 92.7152 cm^3
• 极化性: 35.04907 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.47
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7