1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 834583
• 分子式: C16H21F2N5O
• 平均质量: 337.3676464
• 单一同位素质量: 337.17141676
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H21F2N5O/c1-12-19-7-11-21(12)9-5-13-4-2-3-8-22(13)15(24)14-6-10-23(20-14)16(17)18/h6-7,10-11,13,16H,2-5,8-9H2,1H3
• InChIKey: JOTXLPNPZJWNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9989213
• LogD (pH = 7.4): 1.7668471
• Log P: 2.0117915
• 摩尔折射率: 96.5289 cm^3
• 极化性: 31.706366 Å^3
• 极化表面积: 55.95 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: 0
• Log P: -0.4
• LOG S: -2.63
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5