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

• ChemBase编号: 625110
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1ccc(OCC(=O)N)cc1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1)CN(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-23(11-14-7-9-15(10-8-14)25-13-19(20)24)12-18-16-5-3-2-4-6-17(16)21-22-18/h7-10H,2-6,11-13H2,1H3,(H2,20,24)(H,21,22)
• InChIKey: AKTZLVQEZKXLNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61753017
• LogD (pH = 7.4): 2.0307958
• Log P: 2.1990576
• 摩尔折射率: 98.8632 cm^3
• 极化性: 37.66407 Å^3
• 极化表面积: 84.24 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: 2
• Log P: 2.74
• LOG S: -4.04
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7