1,9-dimethyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 449494
• 分子式: C16H22F3N5O2
• 平均质量: 373.3733896
• 单一同位素质量: 373.17255963
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N5O2/c1-22-6-5-15(4-3-13(22)25)10-24(8-7-23(15)2)14(26)11-9-12(21-20-11)16(17,18)19/h9H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: YFBAVYYEIIXPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 8.402065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9140923
• LogD (pH = 7.4): -0.3042096
• Log P: -0.16790654
• 摩尔折射率: 89.7573 cm^3
• 极化性: 32.803986 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.28
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2