4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 476554
• 分子式: C18H22F3N5O
• 平均质量: 381.3953896
• 单一同位素质量: 381.17764501
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H22F3N5O/c19-18(20,21)15-10-14(23-24-15)17(27)25-7-4-13(5-8-25)16-22-6-9-26(16)11-12-2-1-3-12/h6,9-10,12-13H,1-5,7-8,11H2,(H,23,24)
• InChIKey: ZLJUYBNQMQWLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.343535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8012762
• LogD (pH = 7.4): 2.4056938
• Log P: 2.4822412
• 摩尔折射率: 94.7278 cm^3
• 极化性: 34.460155 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.18
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5