1-[(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 460835
• 分子式: C19H21FN6O2
• 平均质量: 384.4074432
• 单一同位素质量: 384.17100216
• SMILES: c1(nnn(c1)CC1CN(Cc2cn(nc2)c2c(F)cccc2)CCC1)C(=O)O
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C19H21FN6O2/c20-16-5-1-2-6-18(16)26-12-15(8-21-26)10-24-7-3-4-14(9-24)11-25-13-17(19(27)28)22-23-25/h1-2,5-6,8,12-14H,3-4,7,9-11H2,(H,27,28)
• InChIKey: SKBXJYCZABVUSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8979597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18551742
• LogD (pH = 7.4): -0.2249809
• Log P: -0.18608652
• 摩尔折射率: 113.5636 cm^3
• 极化性: 38.59116 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.46
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6