1-cyclohexyl-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-3-ethyl-1H-1,2,4-triazole

• ChemBase编号: 712682
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(c2n(nc(c2)C)CCOCC)n(nc(n1)CC)C1CCCCC1
• Canonical SMILES: CCOCCn1nc(cc1c1nc(nn1C1CCCCC1)CC)C
• InChI: InChI=1S/C18H29N5O/c1-4-17-19-18(23(21-17)15-9-7-6-8-10-15)16-13-14(3)20-22(16)11-12-24-5-2/h13,15H,4-12H2,1-3H3
• InChIKey: TXELGSNDCJOTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-3-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[2-(2-ethoxyethyl)-5-methylpyrazol-3-yl]-3-ethyl-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]-3-ethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2315485
• LogD (pH = 7.4): 3.231768
• Log P: 3.2317708
• 摩尔折射率: 128.6671 cm^3
• 极化性: 36.914543 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.32
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7