4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 825234
• 分子式: C16H22FN5O
• 平均质量: 319.3771832
• 单一同位素质量: 319.18083857
• SMILES: n1(c(n[nH]c1=O)CN1CCN(CC1)C)[C@H](c1ccc(cc1)F)C
• Canonical SMILES: C[C@H](n1c(CN2CCN(CC2)C)n[nH]c1=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FN5O/c1-12(13-3-5-14(17)6-4-13)22-15(18-19-16(22)23)11-21-9-7-20(2)8-10-21/h3-6,12H,7-11H2,1-2H3,(H,19,23)/t12-/m0/s1
• InChIKey: MJGAPUKUGZJTFF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S)-1-(4-fluorophenyl)ethyl]-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-[(1S)-1-(4-fluorophenyl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.951761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7585003
• LogD (pH = 7.4): 1.0018134
• Log P: 1.6036148
• 摩尔折射率: 86.7892 cm^3
• 极化性: 33.086746 Å^3
• 极化表面积: 51.18 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.4
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4