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

• ChemBase编号: 790378
• 分子式: C15H18FN3
• 平均质量: 259.3219232
• 单一同位素质量: 259.14847581
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cc(F)ccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1cccc(c1)F
• InChI: InChI=1S/C15H18FN3/c1-19(9-11-4-2-5-12(16)8-11)10-15-13-6-3-7-14(13)17-18-15/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,17,18)
• InChIKey: HSNJSFKYWYTEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(3-fluorophenyl)methyl]methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(3-fluorophenyl)methyl]methylamine
• 别名: (3-fluorobenzyl)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: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5928131
• LogD (pH = 7.4): 2.8358865
• Log P: 2.9392526
• 摩尔折射率: 75.5076 cm^3
• 极化性: 28.063484 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.75
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4