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

• ChemBase编号: 725354
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1cc(c(c(c1)OCC)OCC)Cl)C
• Canonical SMILES: CCOc1cc(CN(Cc2[nH]nc3c2CCC3)C)cc(c1OCC)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-4-24-18-10-13(9-15(20)19(18)25-5-2)11-23(3)12-17-14-7-6-8-16(14)21-22-17/h9-10H,4-8,11-12H2,1-3H3,(H,21,22)
• InChIKey: XQJLMBBKRYCCEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.671363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1802864
• LogD (pH = 7.4): 3.5838172
• Log P: 3.7472203
• 摩尔折射率: 102.464 cm^3
• 极化性: 39.024952 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.98
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8