{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[2-(2-methoxyphenoxy)ethyl]methylamine

• ChemBase编号: 550671
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n[nH]c2c1CCCCC2)CN(CCOc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCCN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H27N3O2/c1-22(12-13-24-19-11-7-6-10-18(19)23-2)14-17-15-8-4-3-5-9-16(15)20-21-17/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,20,21)
• InChIKey: HKNPAFNXLAZYKJ-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}[2-(2-methoxyphenoxy)ethyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[2-(2-methoxyphenoxy)ethyl]methylamine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)[2-(2-methoxyphenoxy)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8018272
• LogD (pH = 7.4): 3.2567794
• Log P: 3.4475935
• 摩尔折射率: 96.896 cm^3
• 极化性: 37.137653 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.423001

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.6
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7