{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 539624
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(oc(c1CN(Cc1n[nH]c2c1CCC2)C)C)c1occc1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C17H20N4O2/c1-11-14(18-17(23-11)16-7-4-8-22-16)9-21(2)10-15-12-5-3-6-13(12)19-20-15/h4,7-8H,3,5-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: FDXQZHIXNRMIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5664264
• LogD (pH = 7.4): 2.0912793
• Log P: 2.1044922
• 摩尔折射率: 98.1206 cm^3
• 极化性: 33.321606 Å^3
• 极化表面积: 71.09 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: 2.46
• LOG S: -2.57
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5