1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 474343
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)Cn1ccnc1)C
• InChI: InChI=1S/C17H27N5/c1-4-22-15(3)17(14(2)19-22)12-20-8-5-16(6-9-20)11-21-10-7-18-13-21/h7,10,13,16H,4-6,8-9,11-12H2,1-3H3
• InChIKey: RRMZMLKIQKNWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(imidazol-1-ylmethyl)piperidine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0591319
• LogD (pH = 7.4): -0.011532477
• Log P: 1.4059314
• 摩尔折射率: 102.1844 cm^3
• 极化性: 34.27566 Å^3
• 极化表面积: 38.88 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: 1.49
• LOG S: -1.66
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5