dimethyl[2-(2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 732032
• 分子式: C17H23F3N6O
• 平均质量: 384.3993296
• 单一同位素质量: 384.18854405
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N6O/c1-24(2)8-9-25-7-5-21-15(25)12-4-3-6-26(11-12)16(27)13-10-14(23-22-13)17(18,19)20/h5,7,10,12H,3-4,6,8-9,11H2,1-2H3,(H,22,23)
• InChIKey: RDYPIKUFMBGELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}imidazol-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-[2-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 8.237566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0463238
• LogD (pH = 7.4): -0.12852184
• Log P: 0.48506522
• 摩尔折射率: 96.0499 cm^3
• 极化性: 34.870903 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.42
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6