4-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 377417
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(n(nc(n1)COCC)C1CCN(CC1)C)C(n1nc(cc1C)C)C
• Canonical SMILES: CCOCc1nn(c(n1)C(n1nc(cc1C)C)C)C1CCN(CC1)C
• InChI: InChI=1S/C18H30N6O/c1-6-25-12-17-19-18(15(4)23-14(3)11-13(2)20-23)24(21-17)16-7-9-22(5)10-8-16/h11,15-16H,6-10,12H2,1-5H3
• InChIKey: HXOGGEROKWGWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1,2,4-triazol-1-yl}-1-methylpiperidine
• 别名: 4-[5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(ethoxymethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5300837
• LogD (pH = 7.4): 0.23928694
• Log P: 1.4562358
• 摩尔折射率: 122.4911 cm^3
• 极化性: 37.768448 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.4
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6