2-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-6-methoxyphenol

• ChemBase编号: 722438
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1c(c(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H25N3O2/c1-21(11-13-7-6-10-17(23-2)18(13)22)12-16-14-8-4-3-5-9-15(14)19-20-16/h6-7,10,22H,3-5,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: JABWQAFRYJOEFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.206376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3764851
• LogD (pH = 7.4): 2.9361377
• Log P: 3.1035213
• 摩尔折射率: 92.9373 cm^3
• 极化性: 35.21888 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.75
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5