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

• ChemBase编号: 424655
• 分子式: C16H23F2N7O
• 平均质量: 367.3969264
• 单一同位素质量: 367.19321483
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CCC(c2n(c(nn2)CN(C)C)C)CC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccnn1C(F)F)C
• InChI: InChI=1S/C16H23F2N7O/c1-22(2)10-13-20-21-14(23(13)3)11-5-8-24(9-6-11)15(26)12-4-7-19-25(12)16(17)18/h4,7,11,16H,5-6,8-10H2,1-3H3
• InChIKey: ZKIWNODGPPEPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[2-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-[5-(1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-4-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): -0.9409541
• LogD (pH = 7.4): 0.046602815
• Log P: 0.09794217
• 摩尔折射率: 105.8939 cm^3
• 极化性: 34.23052 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: -1.41
• LOG S: -1.99
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5