{1-[(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 623082
• 分子式: C19H24FN7
• 平均质量: 369.4391632
• 单一同位素质量: 369.20772202
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H24FN7/c20-17-5-1-4-15(7-17)19-16(9-22-24-19)12-26-6-2-3-14(10-26)11-27-13-18(8-21)23-25-27/h1,4-5,7,9,13-14H,2-3,6,8,10-12,21H2,(H,22,24)
• InChIKey: DTSKGIPTPYLMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1,2,3-triazol-4-yl}methanamine
• 别名: ({1-[(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 14.416925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6958668
• LogD (pH = 7.4): -0.3746192
• Log P: 1.9608687
• 摩尔折射率: 114.7205 cm^3
• 极化性: 40.229126 Å^3
• 极化表面积: 88.65 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -1.72
• 极化表面积: 88.65 Å^2
• 可自由旋转的化学键: 6