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

• ChemBase编号: 485190
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-22(12-18-15-8-5-9-16(15)19-20-18)11-14-10-17(21-23-14)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: SGNJGMAEUVALNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0996675
• LogD (pH = 7.4): 3.0657616
• Log P: 3.114173
• 摩尔折射率: 91.3749 cm^3
• 极化性: 35.361668 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: 2.53
• LOG S: -2.6
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5