4-[3-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)butyl]-2-methoxyphenol

• ChemBase编号: 388941
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1[nH]c2c(c1CNC(CCc1cc(c(cc1)O)OC)C)CCC2
• Canonical SMILES: COc1cc(CCC(NCc2n[nH]c3c2CCC3)C)ccc1O
• InChI: InChI=1S/C18H25N3O2/c1-12(6-7-13-8-9-17(22)18(10-13)23-2)19-11-16-14-4-3-5-15(14)20-21-16/h8-10,12,19,22H,3-7,11H2,1-2H3,(H,20,21)
• InChIKey: PUBUOHPVDUWEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)butyl]-2-methoxyphenol
• IUPAC传统名: 4-[3-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)butyl]-2-methoxyphenol
• 别名: 2-methoxy-4-{3-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]butyl}phenol

理论计算性质

JChem

• Acid pKa: 10.294408
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16095617
• LogD (pH = 7.4): 1.7458594
• Log P: 2.8979177
• 摩尔折射率: 92.2154 cm^3
• 极化性: 35.144745 Å^3
• 极化表面积: 70.17 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: 3
• Log P: 2.13
• LOG S: -2.31
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 7