{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-fluoro-4,5-dimethoxyphenyl)methyl]methylamine

• ChemBase编号: 449503
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1c(cc(c(c1)OC)OC)F)C
• Canonical SMILES: COc1cc(CN(Cc2n[nH]c3c2CCC3)C)c(cc1OC)F
• InChI: InChI=1S/C17H22FN3O2/c1-21(10-15-12-5-4-6-14(12)19-20-15)9-11-7-16(22-2)17(23-3)8-13(11)18/h7-8H,4-6,9-10H2,1-3H3,(H,19,20)
• InChIKey: XJLZRSYHFZSGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-fluoro-4,5-dimethoxyphenyl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-fluoro-4,5-dimethoxyphenyl)methyl]methylamine
• 别名: (2-fluoro-4,5-dimethoxybenzyl)methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0642982
• LogD (pH = 7.4): 2.6097653
• Log P: 2.6239102
• 摩尔折射率: 88.434 cm^3
• 极化性: 33.127323 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.07
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6