4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 482489
• 分子式: C18H20F2N6
• 平均质量: 358.3884064
• 单一同位素质量: 358.17175111
• SMILES: n1n(cc(n1)c1cc(cc(c1)F)F)C1CCN(Cc2[nH]nc(c2)C)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnn(c1)C1CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H20F2N6/c1-12-6-16(22-21-12)10-25-4-2-17(3-5-25)26-11-18(23-24-26)13-7-14(19)9-15(20)8-13/h6-9,11,17H,2-5,10H2,1H3,(H,21,22)
• InChIKey: MQGOCGSCPSPZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-(3,5-difluorophenyl)-1,2,3-triazol-1-yl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• 别名: 4-[4-(3,5-difluorophenyl)-1H-1,2,3-triazol-1-yl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21476366
• LogD (pH = 7.4): 1.9341753
• Log P: 2.445544
• 摩尔折射率: 106.7355 cm^3
• 极化性: 36.478275 Å^3
• 极化表面积: 62.63 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: 2.11
• LOG S: -2.61
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4