4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(ethoxymethyl)-1H-1,2,4-triazol-1-yl)-1-methylpiperidine

• ChemBase编号: 859602
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c2n[nH]c3c2CCC3)n(nc(n1)COCC)C1CCN(CC1)C
• Canonical SMILES: CCOCc1nn(c(n1)c1n[nH]c2c1CCC2)C1CCN(CC1)C
• InChI: InChI=1S/C17H26N6O/c1-3-24-11-15-18-17(16-13-5-4-6-14(13)19-20-16)23(21-15)12-7-9-22(2)10-8-12/h12H,3-11H2,1-2H3,(H,19,20)
• InChIKey: YUPLBHHXBXFRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(ethoxymethyl)-1H-1,2,4-triazol-1-yl)-1-methylpiperidine
• IUPAC传统名: 4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(ethoxymethyl)-1,2,4-triazol-1-yl)-1-methylpiperidine
• 别名: 3-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.043385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4525353
• LogD (pH = 7.4): 0.23326896
• Log P: 1.764236
• 摩尔折射率: 116.7427 cm^3
• 极化性: 35.96889 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.16
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5