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

• ChemBase编号: 667373
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H22N4O/c1-10(2)15-16-11(9-20-15)7-19(3)8-14-12-5-4-6-13(12)17-18-14/h9-10H,4-8H2,1-3H3,(H,17,18)
• InChIKey: AJLRTPSKAKZXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: 1-(2-isopropyl-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): 1.9361584
• LogD (pH = 7.4): 2.182258
• Log P: 2.186501
• 摩尔折射率: 79.1205 cm^3
• 极化性: 29.842365 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.82
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5