1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 730162
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCCC(C1)c1nccn1C(C)C)C
• InChI: InChI=1S/C19H29N5O/c1-6-24-15(5)17(14(4)21-24)19(25)22-10-7-8-16(12-22)18-20-9-11-23(18)13(2)3/h9,11,13,16H,6-8,10,12H2,1-5H3
• InChIKey: OIXZCUPJTOESLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1585659
• LogD (pH = 7.4): 1.786685
• Log P: 1.8141011
• 摩尔折射率: 111.4248 cm^3
• 极化性: 37.437057 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.84
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4