[(5-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 537922
• 分子式: C16H23F2N7O
• 平均质量: 367.3969264
• 单一同位素质量: 367.19321483
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2nn(cc2)C(F)F)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C16H23F2N7O/c1-22(2)10-13-19-20-14(23(13)3)11-5-4-7-24(9-11)15(26)12-6-8-25(21-12)16(17)18/h6,8,11,16H,4-5,7,9-10H2,1-3H3
• InChIKey: FVAPMCITGMTDPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-[5-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31795475
• LogD (pH = 7.4): 0.66851187
• Log P: 0.71969885
• 摩尔折射率: 105.4904 cm^3
• 极化性: 34.232708 Å^3
• 极化表面积: 72.08 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: 5
• 质子供体: 0
• Log P: -1.36
• LOG S: -2.03
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5