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

• ChemBase编号: 567208
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: n1(nc(cc1C)C)c1c(CN(Cc2n[nH]c3c2CCC3)C)cc(cc1)F
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C20H24FN5/c1-13-9-14(2)26(24-13)20-8-7-16(21)10-15(20)11-25(3)12-19-17-5-4-6-18(17)22-23-19/h7-10H,4-6,11-12H2,1-3H3,(H,22,23)
• InChIKey: XINKWNKGLXEAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl})methylamine
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9293661
• LogD (pH = 7.4): 3.2336335
• Log P: 3.3560028
• 摩尔折射率: 103.6105 cm^3
• 极化性: 38.663303 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.13
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5