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

• ChemBase编号: 666101
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H23F2N5O/c19-18(20)25-9-6-15(22-25)17(26)24-8-2-5-14(12-24)16-21-7-10-23(16)11-13-3-1-4-13/h6-7,9-10,13-14,18H,1-5,8,11-12H2
• InChIKey: RWKOJPFDYXFHJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2240958
• LogD (pH = 7.4): 2.86195
• Log P: 2.8907332
• 摩尔折射率: 103.9475 cm^3
• 极化性: 34.639347 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: 0.34
• LOG S: -3.45
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5